3-cyclopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 773826
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1c(nn(c1CCc1c(ncs1)C)CCc1ccccc1)C1CC1
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1CCc1ccccc1)C1CC1
• InChI: InChI=1S/C19H22N4S/c1-14-17(24-13-20-14)9-10-18-21-19(16-7-8-16)22-23(18)12-11-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3
• InChIKey: RLYUPVXHEILQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2612953
• LogD (pH = 7.4): 4.263463
• Log P: 4.2634907
• 摩尔折射率: 109.0283 cm^3
• 极化性: 36.73716 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7