5-cyclopropyl-1-(2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 575361
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n1(c(nc(n1)c1nc(sc1)C)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CC1)c1csc(n1)C
• InChI: InChI=1S/C16H16N4OS/c1-10-17-12(9-22-10)15-18-16(11-7-8-11)20(19-15)13-5-3-4-6-14(13)21-2/h3-6,9,11H,7-8H2,1-2H3
• InChIKey: KYDARVZZWIOWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-(2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-cyclopropyl-1-(2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole
• 别名: 5-cyclopropyl-1-(2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.586433
• LogD (pH = 7.4): 3.5864792
• Log P: 3.5864797
• 摩尔折射率: 96.5851 cm^3
• 极化性: 33.591362 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.87
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4