2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbenzamide

• ChemBase编号: 634224
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(N(C)C)cccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-23(2)20-11-6-5-10-19(20)21(26)24(3)14-16-13-22-25(15-16)17-8-7-9-18(12-17)27-4/h5-13,15H,14H2,1-4H3
• InChIKey: KJQKBQAKXCQADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylbenzamide
• 别名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0315368
• LogD (pH = 7.4): 3.0318978
• Log P: 3.0319026
• 摩尔折射率: 108.7959 cm^3
• 极化性: 40.85437 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6