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

• ChemBase编号: 522385
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: n1(c(c(C(=O)NC2CCCC2)cn1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H24FN5O2/c1-31-20-9-8-15(12-18(20)24)19-10-11-25-23(28-19)29-21(14-6-7-14)17(13-26-29)22(30)27-16-4-2-3-5-16/h8-14,16H,2-7H2,1H3,(H,27,30)
• InChIKey: OPOUVHINGZAAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8847883
• LogD (pH = 7.4): 3.884795
• Log P: 3.8847952
• 摩尔折射率: 115.2052 cm^3
• 极化性: 44.121803 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.68
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5