2-[5-(1-cyclopentyl-5-oxopyrrolidin-3-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 567516
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: n1(c(nc(n1)CCSC)C1CN(C(=O)C1)C1CCCC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C1CC(=O)N(C1)C1CCCC1)CC(=O)O
• InChI: InChI=1S/C16H24N4O3S/c1-24-7-6-13-17-16(20(18-13)10-15(22)23)11-8-14(21)19(9-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,22,23)
• InChIKey: JPHBVYSYAFDSSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6743267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39257482
• LogD (pH = 7.4): -1.9172338
• Log P: 1.4370222
• 摩尔折射率: 103.3764 cm^3
• 极化性: 35.35691 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: 0.86
• LOG S: -2.5
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7