N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 825220
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1nn2c(c1)CNCCC2)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cc2n(n1)CCCNC2)C)C
• InChI: InChI=1S/C17H26N6O/c1-5-22-13(4)16(12(3)20-22)11(2)19-17(24)15-9-14-10-18-7-6-8-23(14)21-15/h9,11,18H,5-8,10H2,1-4H3,(H,19,24)
• InChIKey: QAGJDJLGBMXFHP-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.051793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1306489
• LogD (pH = 7.4): -0.40258214
• Log P: 0.48470494
• 摩尔折射率: 117.011 cm^3
• 极化性: 35.281548 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.15
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4