1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 343983
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccccc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H23N5O2/c1-17-20(23(30)25-14-12-18-8-4-3-5-9-18)16-27-29(17)24-26-15-13-21(28-24)19-10-6-7-11-22(19)31-2/h3-11,13,15-16H,12,14H2,1-2H3,(H,25,30)
• InChIKey: KPJDKMGOBHSIEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9767473
• LogD (pH = 7.4): 3.976756
• Log P: 3.9767563
• 摩尔折射率: 120.7498 cm^3
• 极化性: 46.31323 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.42
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6