3-(pyridin-3-yl)-N-{[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}propanamide

• ChemBase ID: 619365
• Molecular Formular: C24H28N6O2S
• Molecular Mass: 464.58312
• Monoisotopic Mass: 464.19944517
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)CCc3cnccc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C24H28N6O2S/c31-22(8-7-17-4-3-10-25-14-17)26-15-21-28-27-20-9-11-29(12-13-30(20)21)24(32)23-19-6-2-1-5-18(19)16-33-23/h3-4,10,14,16H,1-2,5-9,11-13,15H2,(H,26,31)
• InChIKey: IZUQRGGKYVVVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-N-{[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(pyridin-3-yl)-N-{[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}propanamide
• Synonyms: 3-(3-pyridinyl)-N-{[7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6313053
• LogD (pH = 7.4): 1.721949
• Log P: 1.7232732
• Molar Refractivity: 128.4498 cm^3
• Polarizability: 47.775944 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -5.64
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6