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

• ChemBase编号: 411923
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H20N6OS/c25-18(15-3-1-2-6-19-15)20-11-17-22-21-16-4-7-23(8-9-24(16)17)12-14-5-10-26-13-14/h1-3,5-6,10,13H,4,7-9,11-12H2,(H,20,25)
• InChIKey: QSNUGTICQMDXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.687982
• LogD (pH = 7.4): 0.07169664
• Log P: 0.7431001
• 摩尔折射率: 101.83 cm^3
• 极化性: 37.758255 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -3.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5