1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-methoxyethyl)-N,5-bis(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 507651
• 分子式: C24H30FN5O2
• 平均质量: 439.5257032
• 单一同位素质量: 439.23835345
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C)C(C)C
• InChI: InChI=1S/C24H30FN5O2/c1-15(2)22-20(23(31)29(16(3)4)11-12-32-6)14-27-30(22)24-26-13-17(5)21(28-24)18-7-9-19(25)10-8-18/h7-10,13-16H,11-12H2,1-6H3
• InChIKey: ZWHCHVYTYWWHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-methoxyethyl)-N,5-bis(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-diisopropyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N,5-diisopropyl-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6149883
• LogD (pH = 7.4): 4.6149955
• Log P: 4.6149955
• 摩尔折射率: 124.2798 cm^3
• 极化性: 47.34512 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.99
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5