1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 788789
• 分子式: C9H13N5O3S
• 平均质量: 271.29622
• 单一同位素质量: 271.0739103
• SMILES: c1(n(nnn1)C)SCCN1C(=O)CC(C(=O)O)C1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCSc1nnnn1C
• InChI: InChI=1S/C9H13N5O3S/c1-13-9(10-11-12-13)18-3-2-14-5-6(8(16)17)4-7(14)15/h6H,2-5H2,1H3,(H,16,17)
• InChIKey: BISLFVCRJZZYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.429769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8023994
• LogD (pH = 7.4): -4.138511
• Log P: -0.7433128
• 摩尔折射率: 77.2415 cm^3
• 极化性: 24.34185 Å^3
• 极化表面积: 101.21 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: 1
• Log P: 0.36
• LOG S: -1.49
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5