1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 580709
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c1(nnn(c1)CCc1nc(c(s1)C)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)CCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H20N6S/c1-4-7-20-9-6-16-15(20)13-10-21(19-18-13)8-5-14-17-11(2)12(3)22-14/h6,9-10H,4-5,7-8H2,1-3H3
• InChIKey: IKLCULWAXZRHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-propylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-propyl-1H-imidazol-2-yl)-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): 2.8140426
• LogD (pH = 7.4): 2.8850784
• Log P: 2.886063
• 摩尔折射率: 108.6673 cm^3
• 极化性: 33.22316 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.27
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6