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

• ChemBase编号: 671784
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2c3c(ncc2)cccc3)n(ccn1)CCSc1n(cnn1)C
• Canonical SMILES: Cn1cnnc1SCCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C17H16N6S/c1-22-12-20-21-17(22)24-11-10-23-9-8-19-16(23)14-6-7-18-15-5-3-2-4-13(14)15/h2-9,12H,10-11H2,1H3
• InChIKey: NNRSNEIRAFRGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)quinoline
• IUPAC传统名: 4-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazol-2-yl)quinoline
• 别名: 4-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]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): 1.7377223
• LogD (pH = 7.4): 2.2445395
• Log P: 2.2601337
• 摩尔折射率: 107.5245 cm^3
• 极化性: 38.00582 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: 2.11
• LOG S: -3.46
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5