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

• ChemBase编号: 513757
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1nn2c(c1)CN(CCC2)C)C
• InChI: InChI=1S/C16H25N7O/c1-4-6-23-15(17-11-18-23)12(2)19-16(24)14-9-13-10-21(3)7-5-8-22(13)20-14/h9,11-12H,4-8,10H2,1-3H3,(H,19,24)
• InChIKey: GTGRGMOUBFHVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.003827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.931507
• LogD (pH = 7.4): 0.4465276
• Log P: 0.5981798
• 摩尔折射率: 115.6647 cm^3
• 极化性: 34.57901 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.33
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5