[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 710625
• 分子式: C23H24ClN5OS
• 平均质量: 453.98756
• 单一同位素质量: 453.13900909
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1nc2c(OC)cccc2cc1)C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C23H24ClN5OS/c1-28(13-18-12-11-16-8-6-10-20(30-3)22(16)25-18)14-21-26-27-23(29(21)2)31-15-17-7-4-5-9-19(17)24/h4-12H,13-15H2,1-3H3
• InChIKey: UQIBASMCYJMXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)[(8-methoxy-2-quinolinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.27308
• LogD (pH = 7.4): 4.47246
• Log P: 4.475699
• 摩尔折射率: 128.1691 cm^3
• 极化性: 50.174927 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.36
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7