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

• ChemBase编号: 569595
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)c1ccc(N2C(=O)NC(=O)C2)cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)N1CC(=O)NC1=O)C1CCCC1
• InChI: InChI=1S/C18H19N5O4/c24-14-9-22(18(27)19-14)13-7-5-12(6-8-13)17-20-16(11-3-1-2-4-11)21-23(17)10-15(25)26/h5-8,11H,1-4,9-10H2,(H,25,26)(H,19,24,27)
• InChIKey: WLLKWVWNDXBQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7668693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20534486
• LogD (pH = 7.4): -1.3773576
• Log P: 1.9442294
• 摩尔折射率: 116.2097 cm^3
• 极化性: 36.39847 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 5