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

• ChemBase编号: 362886
• 分子式: C22H23ClN6OS
• 平均质量: 454.97562
• 单一同位素质量: 454.13425807
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c2nccnc2ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cccc2c1nccn2)C
• InChI: InChI=1S/C22H23ClN6OS/c1-28(14-16-5-2-8-19-21(16)25-10-9-24-19)15-20-26-27-22(31-12-4-11-30)29(20)18-7-3-6-17(23)13-18/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3
• InChIKey: RDAGHPCZGGXBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl(quinoxalin-5-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-5-ylmethyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[methyl(5-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): 1.8684942
• LogD (pH = 7.4): 2.955991
• Log P: 3.0234191
• 摩尔折射率: 136.3412 cm^3
• 极化性: 49.98221 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: -4.84
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 9