2-{5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 644185
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: c1(nc(nn1CCO)CCSC)[C@H]1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: OCCn1nc(nc1[C@@H]1CCCN1C(=O)C1CCCCC1)CCSC
• InChI: InChI=1S/C18H30N4O2S/c1-25-13-9-16-19-17(22(20-16)11-12-23)15-8-5-10-21(15)18(24)14-6-3-2-4-7-14/h14-15,23H,2-13H2,1H3/t15-/m0/s1
• InChIKey: KWYXPPVSTJHBRS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(2S)-1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4022937
• LogD (pH = 7.4): 2.4023185
• Log P: 2.4023187
• 摩尔折射率: 112.7628 cm^3
• 极化性: 39.00901 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.12
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7