1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 707331
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C23H22N6O2/c1-16-19(22(30)25-12-9-17-6-5-11-24-14-17)15-27-29(16)23-26-13-10-20(28-23)18-7-3-4-8-21(18)31-2/h3-8,10-11,13-15H,9,12H2,1-2H3,(H,25,30)
• InChIKey: GUQYPLFMPXUMQC-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-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6681836
• LogD (pH = 7.4): 2.7577782
• Log P: 2.759084
• 摩尔折射率: 118.5929 cm^3
• 极化性: 45.405617 Å^3
• 极化表面积: 94.82 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: 1.68
• LOG S: -5.71
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6