4-methyl-1-(2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1H-1,2,3-triazole

• ChemBase编号: 440591
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(c2n(ccn2)CCn2nnc(c2)C)sc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H18N6S/c1-13-5-3-4-6-15(13)18-20-11-16(25-18)17-19-7-8-23(17)9-10-24-12-14(2)21-22-24/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: VHVDMDMTKYCNHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0962121
• LogD (pH = 7.4): 3.2740366
• Log P: 3.2769878
• 摩尔折射率: 130.0873 cm^3
• 极化性: 38.054443 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.45
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5