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

• ChemBase编号: 346212
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n2cnnc2)c(c2c3c(nc(cc3)C)c(cc2)OC)cc(cn1)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C19H17N5O/c1-12-8-16(19(20-9-12)24-10-21-22-11-24)14-6-7-17(25-3)18-15(14)5-4-13(2)23-18/h4-11H,1-3H3
• InChIKey: NIGXGEDURFCVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[5-methyl-2-(1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-[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): 2.4280624
• LogD (pH = 7.4): 2.444531
• Log P: 2.444744
• 摩尔折射率: 107.5326 cm^3
• 极化性: 38.620537 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: 2.23
• LOG S: -3.52
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3