N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 826980
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1nc(C)cc(n1)C)C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)8-14-10-15(22(5)21-14)17(23)18-7-6-16-19-12(3)9-13(4)20-16/h9-11H,6-8H2,1-5H3,(H,18,23)
• InChIKey: QHVYQPMLLBOODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6398154
• LogD (pH = 7.4): 1.6406533
• Log P: 1.640664
• 摩尔折射率: 101.852 cm^3
• 极化性: 34.044518 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6