5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 672402
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C23H27N5O4/c1-4-27(11-12-29)22(30)18-14-25-28(21(18)15-5-6-15)23-24-10-9-19(26-23)17-13-16(31-2)7-8-20(17)32-3/h7-10,13-15,29H,4-6,11-12H2,1-3H3
• InChIKey: PQEAHKWVPIYMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-N-(2-hydroxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1200953
• LogD (pH = 7.4): 2.1201022
• Log P: 2.1201022
• 摩尔折射率: 120.9764 cm^3
• 极化性: 46.49586 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.35
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 6