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

• ChemBase编号: 484183
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H26N6O/c1-4-6-14(16-18-7-10-22(16)3)19-17(24)15-11-13-12-21(2)8-5-9-23(13)20-15/h7,10-11,14H,4-6,8-9,12H2,1-3H3,(H,19,24)
• InChIKey: OPRFOKCYCODTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.076823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98965764
• LogD (pH = 7.4): 0.8830859
• Log P: 1.0498061
• 摩尔折射率: 105.2911 cm^3
• 极化性: 35.445282 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5