N,5-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 642675
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-14-6-4-7-15(10-14)19-21-18(28-23-19)13-25(3)20(27)17-11-16-12-24(2)8-5-9-26(16)22-17/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3
• InChIKey: DUKGYOLHLSHAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6967021
• LogD (pH = 7.4): 2.0753987
• Log P: 2.2268343
• 摩尔折射率: 129.7858 cm^3
• 极化性: 40.33792 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4