N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 447372
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(Cc1c(c(c(cn1)C)OC)C)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-12-21-18(15(2)19(14)26-4)13-23(3)20(25)16-7-5-8-17(11-16)24-10-6-9-22-24/h5-12H,13H2,1-4H3
• InChIKey: STQGRTRUDIRZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(pyrazol-1-yl)benzamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8638663
• LogD (pH = 7.4): 2.7576227
• Log P: 2.8145008
• 摩尔折射率: 101.7706 cm^3
• 极化性: 38.65953 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: 1.81
• LOG S: -3.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5