5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 648379
• 分子式: C22H24FN5O3
• 平均质量: 425.4560632
• 单一同位素质量: 425.18631787
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)CC
• InChI: InChI=1S/C22H24FN5O3/c1-3-27(10-11-29)21(30)16-13-25-28(20(16)14-4-5-14)22-24-9-8-18(26-22)15-6-7-19(31-2)17(23)12-15/h6-9,12-14,29H,3-5,10-11H2,1-2H3
• InChIKey: MSKJGDSLRKBTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4204686
• LogD (pH = 7.4): 2.4204752
• Log P: 2.4204752
• 摩尔折射率: 114.7296 cm^3
• 极化性: 43.650013 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.87
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6