4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 686002
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(n(ccn1)CCn1nnc(c1)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C17H16N6/c1-13-12-23(21-20-13)11-10-22-9-8-19-17(22)15-6-7-18-16-5-3-2-4-14(15)16/h2-9,12H,10-11H2,1H3
• InChIKey: AVRRDWQQXQRFQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7218474
• LogD (pH = 7.4): 2.2255597
• Log P: 2.240952
• 摩尔折射率: 108.8733 cm^3
• 极化性: 34.859344 Å^3
• 极化表面积: 61.42 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: 1.76
• LOG S: -2.92
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4