1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 455463
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C)C)C
• InChI: InChI=1S/C21H24FN5O/c1-13(2)12-26(5)20(28)18-11-24-27(15(18)4)21-23-10-14(3)19(25-21)16-6-8-17(22)9-7-16/h6-11,13H,12H2,1-5H3
• InChIKey: SUGRVOLKAFVNHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2453866
• LogD (pH = 7.4): 4.2453957
• Log P: 4.245396
• 摩尔折射率: 108.8175 cm^3
• 极化性: 41.12562 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4