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

• ChemBase编号: 822499
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-10-22-18(14(2)20(13)28-5)12-25(3)21(26)17-11-23-24-19(17)15-7-6-8-16(9-15)27-4/h6-11H,12H2,1-5H3,(H,23,24)
• InChIKey: MMAZUOGFNBXROP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.607286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9576668
• LogD (pH = 7.4): 2.8511257
• Log P: 2.9082708
• 摩尔折射率: 108.3237 cm^3
• 极化性: 41.864132 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.51
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6