3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]aniline

• ChemBase编号: 488787
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: n1(c(nc(n1)C)c1cc(N)ccc1)c1c2ncccc2ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C18H15N5/c1-12-21-18(14-6-2-8-15(19)11-14)23(22-12)16-9-3-5-13-7-4-10-20-17(13)16/h2-11H,19H2,1H3
• InChIKey: QNRKQGBXLJAOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]aniline
• IUPAC传统名: 3-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]aniline
• 别名: 3-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2549262
• LogD (pH = 7.4): 3.2614937
• Log P: 3.2615778
• 摩尔折射率: 101.9415 cm^3
• 极化性: 36.40871 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.88
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2