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

• ChemBase编号: 736746
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCCc1ccncc1)OC
• InChI: InChI=1S/C24H24N6O3/c1-16-20(23(31)26-12-8-17-6-10-25-11-7-17)15-28-30(16)24-27-13-9-21(29-24)19-14-18(32-2)4-5-22(19)33-3/h4-7,9-11,13-15H,8,12H2,1-3H3,(H,26,31)
• InChIKey: KXSDLAYGCPFZAY-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-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586536
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4851086
• LogD (pH = 7.4): 2.5996761
• Log P: 2.6014128
• 摩尔折射率: 125.0561 cm^3
• 极化性: 47.92407 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.56
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6