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

• ChemBase编号: 790345
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-15-21-19(23-28-15)14-24(2)20(27)18-11-17-13-25(9-6-10-26(17)22-18)12-16-7-4-3-5-8-16/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3
• InChIKey: AIFJFIUXVAQHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-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): -0.026117833
• LogD (pH = 7.4): 1.422974
• Log P: 1.6095287
• 摩尔折射率: 118.5705 cm^3
• 极化性: 39.66455 Å^3
• 极化表面积: 80.29 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: 0.84
• LOG S: -2.69
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5