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

• ChemBase编号: 762743
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-9-5-11-26-18(15-24)12-19(23-26)20(27)21-13-16-6-2-3-7-17(16)14-25-10-4-8-22-25/h2-4,6-8,10,12H,5,9,11,13-15H2,1H3,(H,21,27)
• InChIKey: NQORQGQAJBZFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[2-(1H-pyrazol-1-ylmethyl)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: 14.026739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04197072
• LogD (pH = 7.4): 1.3362242
• Log P: 1.4879116
• 摩尔折射率: 128.0097 cm^3
• 极化性: 39.495808 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: 1.15
• LOG S: -2.84
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5