2-{5-[(dimethylamino)(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 353575
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(nc(nn1CCO)Cc1sccc1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: OCCn1nc(nc1C(c1ccccc1C)N(C)C)Cc1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-14-7-4-5-9-16(14)18(22(2)3)19-20-17(21-23(19)10-11-24)13-15-8-6-12-25-15/h4-9,12,18,24H,10-11,13H2,1-3H3
• InChIKey: AKZYVJKKJMFXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(dimethylamino)(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(dimethylamino)(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[(dimethylamino)(2-methylphenyl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7318318
• LogD (pH = 7.4): 3.6649642
• Log P: 3.7091522
• 摩尔折射率: 113.9328 cm^3
• 极化性: 38.8837 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.38
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7