(1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

• ChemBase编号: 5483
• 分子式: C9H13N3O2S
• 平均质量: 227.28342
• 单一同位素质量: 227.07284767
• SMILES: [C@H]1([C@@H](CCCC1)C(=O)O)c1n[nH]c(=S)[nH]1
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1
• InChI: InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1
• InChIKey: DYLXWYPNDHPRPQ-NTSWFWBYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
• 别名: (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

登记号

• PubChem SID: 160968911; 99444321
• PubChem CID: 976666

理论计算性质

JChem

• Acid pKa: 4.514687
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.63791984
• LogD (pH = 7.4): -1.2450656
• Log P: 1.6662579
• 摩尔折射率: 58.5986 cm^3
• 极化性: 22.841022 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -2.84
• 溶解度: 3.32e-01 g/l

详细说明

DrugBank - DB07850

Drug information: experimental