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

• ChemBase ID: 340257
• Molecular Formular: C24H26N6OS
• Molecular Mass: 446.56784
• Monoisotopic Mass: 446.18888048
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C24H26N6OS/c31-24(8-7-18-4-3-10-25-15-18)26-16-23-28-27-22-9-11-29(12-13-30(22)23)17-20-14-19-5-1-2-6-21(19)32-20/h1-6,10,14-15H,7-9,11-13,16-17H2,(H,26,31)
• InChIKey: SAERJFLRPJCWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9746791
• LogD (pH = 7.4): 0.863473
• Log P: 2.0100062
• Molar Refractivity: 126.8728 cm^3
• Polarizability: 49.132793 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: 1.26
• LOG S: -4.49
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7