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

• ChemBase编号: 641037
• 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)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-24-10-5-11-25-18(15-24)12-19(23-25)20(27)21-9-8-16-13-22-26(14-16)17-6-3-2-4-7-17/h2-4,6-7,12-14H,5,8-11,15H2,1H3,(H,21,27)
• InChIKey: AYBVXKDUYIODIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.252064 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
• Acid pKa: 14.060929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18016067
• LogD (pH = 7.4): 1.5583415
• Log P: 1.7100581
• 摩尔折射率: 117.6104 cm^3

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.94