N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 685493
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1[nH]c(cc1C)CNC(=O)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)C(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C20H22N4O/c1-14-3-9-18(10-4-14)21-12-16-5-7-17(8-6-16)20(25)22-13-19-11-15(2)23-24-19/h3-11,21H,12-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: WKMRLTJZZOXUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide
• 别名: 4-{[(4-methylphenyl)amino]methyl}-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.434716
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8072953
• LogD (pH = 7.4): 2.8378603
• Log P: 2.8382633
• 摩尔折射率: 102.6497 cm^3
• 极化性: 37.50061 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.9
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6