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

• ChemBase编号: 341268
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)c1nc(sc1)CN(C)C
• Canonical SMILES: COc1ccccc1n1nc(nc1c1csc(n1)CN(C)C)C
• InChI: InChI=1S/C16H19N5OS/c1-11-17-16(12-10-23-15(18-12)9-20(2)3)21(19-11)13-7-5-6-8-14(13)22-4/h5-8,10H,9H2,1-4H3
• InChIKey: PNLPXHAHORHIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: ({4-[1-(2-methoxyphenyl)-3-methyl-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): 1.1949416
• LogD (pH = 7.4): 2.5986962
• Log P: 2.761646
• 摩尔折射率: 102.4891 cm^3
• 极化性: 35.918354 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.97
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5