3-{[4-(3-chlorophenyl)-5-({[(3,4-difluorophenyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 368594
• 分子式: C20H21ClF2N4OS
• 平均质量: 438.9217464
• 单一同位素质量: 438.10926643
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cc(c(cc1)F)F)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H21ClF2N4OS/c1-26(12-14-6-7-17(22)18(23)10-14)13-19-24-25-20(29-9-3-8-28)27(19)16-5-2-4-15(21)11-16/h2,4-7,10-11,28H,3,8-9,12-13H2,1H3
• InChIKey: CWPBTTYTCRJNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({[(3,4-difluorophenyl)methyl](methyl)amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-({[(3,4-difluorophenyl)methyl](methyl)amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[(3,4-difluorobenzyl)(methyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.946525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.424022
• LogD (pH = 7.4): 3.9688742
• Log P: 3.9829905
• 摩尔折射率: 125.3816 cm^3
• 极化性: 43.6163 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9