3-{[4-(3-chlorophenyl)-5-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 614919
• 分子式: C22H23ClN6OS
• 平均质量: 454.97562
• 单一同位素质量: 454.13425807
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cc2nccnc2cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C22H23ClN6OS/c1-28(14-16-6-7-19-20(12-16)25-9-8-24-19)15-21-26-27-22(31-11-3-10-30)29(21)18-5-2-4-17(23)13-18/h2,4-9,12-13,30H,3,10-11,14-15H2,1H3
• InChIKey: TUHUQOYYIHEPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[methyl(6-quinoxalinylmethyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0678163
• LogD (pH = 7.4): 2.981506
• Log P: 3.0234191
• 摩尔折射率: 136.3412 cm^3
• 极化性: 49.981163 Å^3
• 极化表面积: 79.96 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.14
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 9