methyl 5-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 847322
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O3/c1-14-18(21-23-26(14)12-15-7-4-3-5-8-15)19(27)24-9-6-10-25-16(13-24)11-17(22-25)20(28)29-2/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
• InChIKey: XEBPCTWKPWTKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.778203
• LogD (pH = 7.4): 1.7782036
• Log P: 1.7782036
• 摩尔折射率: 129.5237 cm^3
• 极化性: 39.75261 Å^3
• 极化表面积: 95.14 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: 0
• Log P: 1.29
• LOG S: -3.18
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5