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

• ChemBase编号: 456784
• 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)NCCc1cnccc1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C25H23FN6O2/c1-34-22-7-6-18(13-20(22)26)21-9-12-29-25(31-21)32-23(17-4-5-17)19(15-30-32)24(33)28-11-8-16-3-2-10-27-14-16/h2-3,6-7,9-10,12-15,17H,4-5,8,11H2,1H3,(H,28,33)
• InChIKey: HDJHEXAQCMLVOD-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-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2346568
• LogD (pH = 7.4): 3.3242493
• Log P: 3.3255553
• 摩尔折射率: 126.0027 cm^3
• 极化性: 48.016087 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: -6.8
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7