2-{5-[(2,5-dioxoimidazolidin-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 826340
• 分子式: C16H17N5O5
• 平均质量: 359.33668
• 单一同位素质量: 359.12296867
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)CC1C(=O)NC(=O)N1)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)CC1NC(=O)NC1=O)CC(=O)O
• InChI: InChI=1S/C16H17N5O5/c1-26-10-4-2-9(3-5-10)6-12-18-13(21(20-12)8-14(22)23)7-11-15(24)19-16(25)17-11/h2-5,11H,6-8H2,1H3,(H,22,23)(H2,17,19,24,25)
• InChIKey: KZGCBCUBCNZTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,5-dioxoimidazolidin-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(2,5-dioxoimidazolidin-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(2,5-dioxoimidazolidin-4-yl)methyl]-3-(4-methoxybenzyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.371197
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8089079
• LogD (pH = 7.4): -3.1432464
• Log P: 0.18727422
• 摩尔折射率: 99.402 cm^3
• 极化性: 33.56254 Å^3
• 极化表面积: 135.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 135.44 Å^2
• 可自由旋转的化学键: 7