N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 322028
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-10-15(2)23-20(26-3)18(14)12-21-19(25)17-7-4-6-16(11-17)13-24-9-5-8-22-24/h4-11H,12-13H2,1-3H3,(H,21,25)
• InChIKey: BXMZOVDKZUUFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.80585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7616224
• LogD (pH = 7.4): 2.7879279
• Log P: 2.7882738
• 摩尔折射率: 112.4142 cm^3
• 极化性: 37.90538 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6