methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 742252
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2n(nc(c2)C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H23N7O2/c1-13-7-15(14(2)25(13)23-11-19-20-12-23)9-22-5-4-6-24-16(10-22)8-17(21-24)18(26)27-3/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: RFHSRPMFUYPCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-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): -2.2323372
• LogD (pH = 7.4): -0.70172536
• Log P: -0.45933783
• 摩尔折射率: 118.0525 cm^3
• 极化性: 37.872272 Å^3
• 极化表面积: 83.0 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: -1.99
• 极化表面积: 83.0 Å^2
• 可自由旋转的化学键: 5