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编号: 417373
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 13.131678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8200153
• LogD (pH = 7.4): 0.044784337
• Log P: 0.9144232
• 摩尔折射率: 110.6385 cm^3
• 极化性: 41.63733 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7