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

• ChemBase编号: 510222
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H20FN5O2/c1-25(2)19(27)14-11-23-26(18(14)12-4-5-12)20-22-9-8-16(24-20)13-6-7-17(28-3)15(21)10-13/h6-12H,4-5H2,1-3H3
• InChIKey: CJVBTHYTJRAPPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7537625
• LogD (pH = 7.4): 2.7537694
• Log P: 2.7537694
• 摩尔折射率: 103.6887 cm^3
• 极化性: 39.33296 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.97
• LOG S: -4.45
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6