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

• ChemBase编号: 836709
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C17H20N8O/c1-12(16-23-22-15-5-6-18-7-8-25(15)16)21-17(26)13-3-2-4-14(9-13)24-10-19-20-11-24/h2-4,9-12,18H,5-8H2,1H3,(H,21,26)
• InChIKey: HZTNYNSFPPZWFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.150706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9708858
• LogD (pH = 7.4): -2.485721
• Log P: -0.9415637
• 摩尔折射率: 110.0043 cm^3
• 极化性: 36.602264 Å^3

Provided by Chembridge

• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.55