N,1-dimethyl-3-(2-methylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 320839
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C(c1ccncn1)C)C)C)C
• InChI: InChI=1S/C16H23N5O/c1-11(2)8-13-9-15(21(5)19-13)16(22)20(4)12(3)14-6-7-17-10-18-14/h6-7,9-12H,8H2,1-5H3
• InChIKey: VKWKZIOVAPXSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.633686
• LogD (pH = 7.4): 1.6337907
• Log P: 1.633792
• 摩尔折射率: 97.3273 cm^3
• 极化性: 32.357243 Å^3
• 极化表面积: 63.91 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: 0
• Log P: -0.37
• LOG S: -2.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5