2,6-dimethoxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 556012
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H20N4O3/c1-22(19(24)16-8-9-17(25-2)21-18(16)26-3)13-14-6-4-7-15(12-14)23-11-5-10-20-23/h4-12H,13H2,1-3H3
• InChIKey: BUHLADHKCDNSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7373698
• LogD (pH = 7.4): 2.7374291
• Log P: 2.7374299
• 摩尔折射率: 99.3006 cm^3
• 极化性: 37.661568 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6