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

• ChemBase编号: 499979
• 分子式: C23H20FN5O3
• 平均质量: 433.4350032
• 单一同位素质量: 433.15501775
• SMILES: n1(c(c(cn1)C(=O)NCc1occc1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C23H20FN5O3/c1-31-20-7-6-15(11-18(20)24)19-8-9-25-23(28-19)29-21(14-4-5-14)17(13-27-29)22(30)26-12-16-3-2-10-32-16/h2-3,6-11,13-14H,4-5,12H2,1H3,(H,26,30)
• InChIKey: VDBTZEPPLCBPJJ-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-(furan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(2-furylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3148062
• LogD (pH = 7.4): 3.3148124
• Log P: 3.3148131
• 摩尔折射率: 115.7955 cm^3
• 极化性: 43.964233 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.22
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6