N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 701551
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(NC(=O)c2ccc(CN(C(c3ncccc3)C)C)cc2)c(cnn1C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C21H25N5O/c1-15-13-23-26(4)20(15)24-21(27)18-10-8-17(9-11-18)14-25(3)16(2)19-7-5-6-12-22-19/h5-13,16H,14H2,1-4H3,(H,24,27)
• InChIKey: CHYJBEYQADVUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.256939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4811089
• LogD (pH = 7.4): 2.9770765
• Log P: 3.1941366
• 摩尔折射率: 119.7595 cm^3
• 极化性: 40.855145 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6