3-(2-hydroxyphenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 780809
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H22N4O3/c1-12-10-21-17(13(2)19(12)27-4)11-24(3)20(26)16-9-15(22-23-16)14-7-5-6-8-18(14)25/h5-10,25H,11H2,1-4H3,(H,22,23)
• InChIKey: OJLYLSXTTFCKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.804601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7315906
• LogD (pH = 7.4): 2.608809
• Log P: 2.6823778
• 摩尔折射率: 103.7189 cm^3
• 极化性: 39.954727 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.87
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5