6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 575292
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c2c(c3ncc(C(=O)N(C)C)cc3)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-10-14(2)24(22-13)19-11-16(26-5)7-8-17(19)18-9-6-15(12-21-18)20(25)23(3)4/h6-12H,1-5H3
• InChIKey: QJNABEPIFZKABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3435323
• LogD (pH = 7.4): 2.3456926
• Log P: 2.3457203
• 摩尔折射率: 102.1032 cm^3
• 极化性: 40.03032 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4