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

• ChemBase编号: 607924
• 分子式: C26H25FN6O2
• 平均质量: 472.5141032
• 单一同位素质量: 472.20230229
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C26H25FN6O2/c1-32(14-11-19-5-3-4-12-28-19)25(34)20-16-30-33(24(20)17-6-7-17)26-29-13-10-22(31-26)18-8-9-23(35-2)21(27)15-18/h3-5,8-10,12-13,15-17H,6-7,11,14H2,1-2H3
• InChIKey: HFDMFMORVOWTAU-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-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.535075
• LogD (pH = 7.4): 3.5784702
• Log P: 3.5790548
• 摩尔折射率: 130.3216 cm^3
• 极化性: 49.854973 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 2.57
• LOG S: -6.08
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7