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

• ChemBase编号: 833776
• 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)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-10-6-12-26-17(14-24)13-18(23-26)20(27)22-19(15-25-11-5-9-21-25)16-7-3-2-4-8-16/h2-5,7-9,11,13,19H,6,10,12,14-15H2,1H3,(H,22,27)
• InChIKey: VZYNOVRXRNTYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09513275
• LogD (pH = 7.4): 1.4732685
• Log P: 1.6249263
• 摩尔折射率: 127.1563 cm^3
• 极化性: 39.57796 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: 1.38
• LOG S: -3.03
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5