3-(dimethylamino)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 833411
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N(Cc1cc(n2nccc2)ccc1)C)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)N(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O/c1-22(2)18-9-5-8-17(14-18)20(25)23(3)15-16-7-4-10-19(13-16)24-12-6-11-21-24/h4-14H,15H2,1-3H3
• InChIKey: QXWZXDHDIVIVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(dimethylamino)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 3-(dimethylamino)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1822226
• LogD (pH = 7.4): 3.1894803
• Log P: 3.1895738
• 摩尔折射率: 102.3327 cm^3
• 极化性: 38.346867 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5