2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 506922
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2c(C(=O)N(C)C)cccn2)cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H20N4O2/c1-22(2)19(24)17-5-4-10-20-18(17)15-11-21-23(13-15)12-14-6-8-16(25-3)9-7-14/h4-11,13H,12H2,1-3H3
• InChIKey: SFESMRVFXOBPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0807464
• LogD (pH = 7.4): 2.0812964
• Log P: 2.0813034
• 摩尔折射率: 107.5163 cm^3
• 极化性: 37.58785 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.55
• LOG S: -2.12
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5