2-methoxy-3-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

• ChemBase编号: 451327
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(n2cnnc2)c(c2c(nc3c(c2)cccc3)OC)cc(cn1)C
• Canonical SMILES: COc1nc2ccccc2cc1c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C18H15N5O/c1-12-7-14(17(19-9-12)23-10-20-21-11-23)15-8-13-5-3-4-6-16(13)22-18(15)24-2/h3-11H,1-2H3
• InChIKey: NOAYSSMCBNEGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• IUPAC传统名: 2-methoxy-3-[5-methyl-2-(1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• 别名: 2-methoxy-3-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.898353
• LogD (pH = 7.4): 2.9077108
• Log P: 2.9078314
• 摩尔折射率: 103.2546 cm^3
• 极化性: 36.858265 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

Provided by Chembridge

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