4-(3-carbamoylpyridin-2-yl)-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase编号: 684887
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C(=O)N)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C18H25N7O2/c1-12(2)25-15(11-13(3)22-25)21-18(27)24-9-7-23(8-10-24)17-14(16(19)26)5-4-6-20-17/h4-6,11-12H,7-10H2,1-3H3,(H2,19,26)(H,21,27)
• InChIKey: FMZBWQYLRFRHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-carbamoylpyridin-2-yl)-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3-carbamoylpyridin-2-yl)-N-(2-isopropyl-5-methylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-[3-(aminocarbonyl)pyridin-2-yl]-N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.090975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.569189
• LogD (pH = 7.4): 0.7101773
• Log P: 0.7123322
• 摩尔折射率: 115.0903 cm^3
• 极化性: 37.88268 Å^3
• 极化表面积: 109.38 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: 0.13
• LOG S: -3.33
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 4