1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 369421
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: n1(c(c(cn1)C(=O)NCc1ccncc1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCc1ccncc1)OC
• InChI: InChI=1S/C23H22N6O3/c1-15-19(22(30)26-13-16-6-9-24-10-7-16)14-27-29(15)23-25-11-8-20(28-23)18-12-17(31-2)4-5-21(18)32-3/h4-12,14H,13H2,1-3H3,(H,26,30)
• InChIKey: RYVOTYHKGPXATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.523713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2030582
• LogD (pH = 7.4): 2.31113
• Log P: 2.3127515
• 摩尔折射率: 120.3011 cm^3
• 极化性: 46.081497 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.1
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5