2-methoxy-3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

• ChemBase编号: 410076
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1(c2nc(c(c3c(nc4c(c3)cccc4)OC)cc2)C)cnnc1
• Canonical SMILES: COc1nc2ccccc2cc1c1ccc(nc1C)n1cnnc1
• InChI: InChI=1S/C18H15N5O/c1-12-14(7-8-17(21-12)23-10-19-20-11-23)15-9-13-5-3-4-6-16(13)22-18(15)24-2/h3-11H,1-2H3
• InChIKey: PCFGUTADOMFRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• IUPAC传统名: 2-methoxy-3-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• 别名: 2-methoxy-3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

理论计算性质

JChem

• 极化性: 36.853172 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5085163
• LogD (pH = 7.4): 2.5255585
• Log P: 2.5257802
• 摩尔折射率: 102.8049 cm^3

Provided by Chembridge

• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.41