({4-[3-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 435026
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(n(nc(n1)CCOC)Cc1c(C)cccc1)c1nc(sc1)CN(C)C
• Canonical SMILES: COCCc1nn(c(n1)c1csc(n1)CN(C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H25N5OS/c1-14-7-5-6-8-15(14)11-24-19(21-17(22-24)9-10-25-4)16-13-26-18(20-16)12-23(2)3/h5-8,13H,9-12H2,1-4H3
• InChIKey: NLMNSXQOZKMZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[3-(2-methoxyethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[5-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: ({4-[3-(2-methoxyethyl)-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.909925
• LogD (pH = 7.4): 3.324682
• Log P: 3.4930127
• 摩尔折射率: 127.3742 cm^3
• 极化性: 40.621445 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8