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

• ChemBase编号: 716948
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-10-13(2)22-19(25-3)16(12)11-20-18(24)15-6-4-14(5-7-15)17-8-9-21-23-17/h4-10H,11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: WAELUDQUKCDADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9465234
• LogD (pH = 7.4): 2.972854
• Log P: 2.9732003
• 摩尔折射率: 97.3498 cm^3
• 极化性: 37.500904 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5