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

• ChemBase编号: 771272
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)C)cc1)C1CC1)Cc1nc(sc1C)C
• Canonical SMILES: Cc1sc(c(n1)Cc1nc(nn1c1ccc(cc1)S(=O)(=O)C)C1CC1)C
• InChI: InChI=1S/C18H20N4O2S2/c1-11-16(19-12(2)25-11)10-17-20-18(13-4-5-13)21-22(17)14-6-8-15(9-7-14)26(3,23)24/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: JHHSGBOIUQVLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.744026
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2688625
• LogD (pH = 7.4): 3.2752917
• Log P: 3.2753742
• 摩尔折射率: 103.117 cm^3
• 极化性: 39.89393 Å^3
• 极化表面积: 77.74 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: 2.52
• LOG S: -4.19
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5