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

• ChemBase编号: 470552
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: n12c(nnc1CCN(Cc1sccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccs1)C)CCc1ccccc1
• InChI: InChI=1S/C22H27N5OS/c1-17(23-21(28)10-9-18-6-3-2-4-7-18)22-25-24-20-11-12-26(13-14-27(20)22)16-19-8-5-15-29-19/h2-8,15,17H,9-14,16H2,1H3,(H,23,28)
• InChIKey: VSNVBXIBXZVYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.117070906
• LogD (pH = 7.4): 1.8902514
• Log P: 2.70086
• 摩尔折射率: 117.2893 cm^3
• 极化性: 44.362816 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7