4-[(4-{4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 433454
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(C)cccc1)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1C)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C21H25N5O4/c1-13-4-2-3-5-14(13)10-21(19(29)23-20(30)24-21)16-6-8-26(9-7-16)12-15-11-22-25-17(15)18(27)28/h2-5,11,16H,6-10,12H2,1H3,(H,22,25)(H,27,28)(H2,23,24,29,30)
• InChIKey: WSOJHDZLAPXYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(4-{4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-({4-[4-(2-methylbenzyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8204784
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.80640364
• LogD (pH = 7.4): -0.8674879
• Log P: -0.8074333
• 摩尔折射率: 110.6182 cm^3
• 极化性: 41.792408 Å^3
• 极化表面积: 127.42 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: 6
• 质子供体: 4
• Log P: 1.18
• LOG S: -3.21
• 极化表面积: 127.42 Å^2
• 可自由旋转的化学键: 6