(3R,5S)-5-[1-(3,4-dichlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

• ChemBase编号: 399816
• 分子式: C15H18Cl2N4OS
• 平均质量: 373.30062
• 单一同位素质量: 372.05783758
• SMILES: c1(n(nc(n1)CCSC)c1cc(c(cc1)Cl)Cl)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@H]1NC[C@@H](C1)O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H18Cl2N4OS/c1-23-5-4-14-19-15(13-7-10(22)8-18-13)21(20-14)9-2-3-11(16)12(17)6-9/h2-3,6,10,13,18,22H,4-5,7-8H2,1H3/t10-,13+/m1/s1
• InChIKey: FHONNSYNXNFHDX-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59893316
• LogD (pH = 7.4): 2.3507233
• Log P: 3.0704904
• 摩尔折射率: 96.0882 cm^3
• 极化性: 37.598423 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.8
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5