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

• ChemBase编号: 429883
• 分子式: C21H22ClF3N4O2S
• 平均质量: 486.9381896
• 单一同位素质量: 486.1104093
• SMILES: n1(c(nnc1SCCCO)CN(Cc1ccc(OC(F)(F)F)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C21H22ClF3N4O2S/c1-28(13-15-6-8-18(9-7-15)31-21(23,24)25)14-19-26-27-20(32-11-3-10-30)29(19)17-5-2-4-16(22)12-17/h2,4-9,12,30H,3,10-11,13-14H2,1H3
• InChIKey: HYKHXUYICRSPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl({[4-(trifluoromethoxy)phenyl]methyl})amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[methyl({[4-(trifluoromethoxy)phenyl]methyl})amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-{[4-(3-chlorophenyl)-5-({methyl[4-(trifluoromethoxy)benzyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2351255
• LogD (pH = 7.4): 5.0928187
• Log P: 5.1286983
• 摩尔折射率: 128.0191 cm^3
• 极化性: 46.017506 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.04
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10