N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

• ChemBase ID: 341447
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H27N5O2S/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-17-13-16-5-3-4-6-18(16)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,22,27)
• InChIKey: UNDQUIIHOURTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
• IUPAC Traditional name: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
• Synonyms: N-{1-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2759039
• LogD (pH = 7.4): 0.47920087
• Log P: 1.5804255
• Molar Refractivity: 115.3535 cm^3
• Polarizability: 44.814976 Å^3
• Polar Surface Area: 72.28 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: 1.15
• LOG S: -3.63
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6