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

• ChemBase编号: 668811
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-2-25-18(20-14-21-25)13-24-9-6-10-26-16(12-24)11-17(23-26)19(27)22-15-7-4-3-5-8-15/h3-5,7-8,11,14H,2,6,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: AGXRKDXYLMAHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.555338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4132482
• LogD (pH = 7.4): 1.5228658
• Log P: 1.5244616
• 摩尔折射率: 128.2052 cm^3
• 极化性: 38.80997 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.94
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5