4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 639231
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN(Cc2cnc(Cl)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(nc1)Cl)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C19H20ClN5O/c1-24(12-15-5-8-18(20)21-9-15)11-14-3-6-16(7-4-14)19(26)23-17-10-22-25(2)13-17/h3-10,13H,11-12H2,1-2H3,(H,23,26)
• InChIKey: YNEVHRABNVXVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[[(6-chloropyridin-3-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.621315
• LogD (pH = 7.4): 2.3151646
• Log P: 2.76541
• 摩尔折射率: 117.3594 cm^3
• 极化性: 39.176815 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: 2.07
• LOG S: -3.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6