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

• ChemBase编号: 454444
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H21N7O/c1-23-7-4-8-24-15(11-23)9-16(22-24)18(26)20-10-14-5-2-3-6-17(14)25-13-19-12-21-25/h2-3,5-6,9,12-13H,4,7-8,10-11H2,1H3,(H,20,26)
• InChIKey: QAPLVBPOJJEGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7949784
• LogD (pH = 7.4): 0.5831904
• Log P: 0.7348772
• 摩尔折射率: 112.0295 cm^3
• 极化性: 37.531258 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4