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

• ChemBase编号: 546068
• 分子式: C25H23FN6O2
• 平均质量: 458.4875232
• 单一同位素质量: 458.18665223
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C25H23FN6O2/c1-34-22-8-7-17(14-20(22)26)21-10-13-29-25(31-21)32-23(16-5-6-16)19(15-30-32)24(33)28-12-9-18-4-2-3-11-27-18/h2-4,7-8,10-11,13-16H,5-6,9,12H2,1H3,(H,28,33)
• InChIKey: DWGGUHONVZVEBE-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-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.311375
• LogD (pH = 7.4): 3.3547935
• Log P: 3.3553786
• 摩尔折射率: 125.4249 cm^3
• 极化性: 48.01658 Å^3
• 极化表面积: 94.82 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: 2.38
• LOG S: -7.06
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7