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

• ChemBase编号: 508040
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)CC1C(=O)NC(=O)N1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1NC(=O)NC1=O)C1CCCC1
• InChI: InChI=1S/C13H17N5O4/c19-10(20)6-18-9(5-8-12(21)16-13(22)14-8)15-11(17-18)7-3-1-2-4-7/h7-8H,1-6H2,(H,19,20)(H2,14,16,21,22)
• InChIKey: AJJYSZAETRZZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.538801
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.699648
• LogD (pH = 7.4): -3.146083
• Log P: 0.26344267
• 摩尔折射率: 84.8181 cm^3
• 极化性: 28.130507 Å^3
• 极化表面积: 126.21 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: 3
• Log P: -0.76
• LOG S: -2.1
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 5