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

• ChemBase编号: 457325
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1[nH]c(cc1CNC(=O)c1ccc(NCc2ccc(cc2)C)cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(cc1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-3-5-16(6-4-15)12-22-18-9-7-17(8-10-18)21(26)23-13-19-11-20(14-27-2)25-24-19/h3-11,22H,12-14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: BDQQXAZYQHULST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77884
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6631165
• LogD (pH = 7.4): 2.6641111
• Log P: 2.6641417
• 摩尔折射率: 109.1031 cm^3
• 极化性: 40.107292 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8