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

• ChemBase编号: 415275
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n1(c(c(cn1)C(=O)NCC(C)C)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H24FN5O2/c1-13(2)11-25-21(29)16-12-26-28(20(16)14-4-5-14)22-24-9-8-18(27-22)15-6-7-19(30-3)17(23)10-15/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,29)
• InChIKey: GWNNXEJCXSRNAB-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-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isobutyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7743895
• LogD (pH = 7.4): 3.7743962
• Log P: 3.7743964
• 摩尔折射率: 112.5362 cm^3
• 极化性: 43.00682 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.31
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5