2-{3-cyclopropyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 464727
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1c(nn(c1CCCN1C(=O)CCC1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCCN1CCCC1=O)C1CC1
• InChI: InChI=1S/C14H20N4O3/c19-12-4-2-8-17(12)7-1-3-11-15-14(10-5-6-10)16-18(11)9-13(20)21/h10H,1-9H2,(H,20,21)
• InChIKey: BNPWCEZUVNQWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5432997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4750742
• LogD (pH = 7.4): -2.9211485
• Log P: 0.4846241
• 摩尔折射率: 86.7343 cm^3
• 极化性: 28.637304 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.93
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7