1-{3-[2-(methylsulfanyl)ethyl]-5-[4-(pyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 508361
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nc(n1)CCSC)c1ccc(N2CCCC2)cc1)CC(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(cc1)N1CCCC1)CC(CC)O
• InChI: InChI=1S/C19H28N4OS/c1-3-17(24)14-23-19(20-18(21-23)10-13-25-2)15-6-8-16(9-7-15)22-11-4-5-12-22/h6-9,17,24H,3-5,10-14H2,1-2H3
• InChIKey: BAAOFEWRKCJVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7256155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9770865
• LogD (pH = 7.4): 3.9974334
• Log P: 3.9976993
• 摩尔折射率: 128.1474 cm^3
• 极化性: 40.70317 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8