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

• ChemBase ID: 417373
• Molecular Formular: C20H24N6OS
• Molecular Mass: 396.50916
• Monoisotopic Mass: 396.17323042
• SMILES: n12c(nnc1CCN(Cc1sccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C20H24N6OS/c27-20(6-5-16-3-1-8-21-13-16)22-14-19-24-23-18-7-9-25(10-11-26(18)19)15-17-4-2-12-28-17/h1-4,8,12-13H,5-7,9-11,14-15H2,(H,22,27)
• InChIKey: UXLFQGINGFZMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-N-{[7-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}propanamide
• Synonyms: 3-(3-pyridinyl)-N-{[7-(2-thienylmethyl)-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: 13.131678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8200153
• LogD (pH = 7.4): 0.044784337
• Log P: 0.9144232
• Molar Refractivity: 110.6385 cm^3
• Polarizability: 41.63733 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: -3.23
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7