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

• ChemBase编号: 671078
• 分子式: C23H25ClN6OS
• 平均质量: 469.0022
• 单一同位素质量: 468.14990813
• SMILES: n1(c(nnc1SCCCO)CN(Cc1nc2c(nc1C)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C23H25ClN6OS/c1-16-21(26-20-10-4-3-9-19(20)25-16)14-29(2)15-22-27-28-23(32-12-6-11-31)30(22)18-8-5-7-17(24)13-18/h3-5,7-10,13,31H,6,11-12,14-15H2,1-2H3
• InChIKey: SLPIPPLVFJDPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({methyl[(3-methylquinoxalin-2-yl)methyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-({methyl[(3-methylquinoxalin-2-yl)methyl]amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-{[4-(3-chlorophenyl)-5-({methyl[(3-methyl-2-quinoxalinyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.078534
• LogD (pH = 7.4): 3.2338734
• Log P: 3.2362611
• 摩尔折射率: 140.4105 cm^3
• 极化性: 51.746613 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: 2.1
• LOG S: -5.09
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 9