2,8-dimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 704123
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(n[nH]c1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)c1cnccc1
• Canonical SMILES: Cc1cc(C(=O)NCCc2[nH]nc(n2)c2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H20N6O/c1-13-5-3-7-16-17(11-14(2)24-19(13)16)21(28)23-10-8-18-25-20(27-26-18)15-6-4-9-22-12-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,28)(H,25,26,27)
• InChIKey: SIOVECCULJETFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9853606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6976979
• LogD (pH = 7.4): 2.6128702
• Log P: 2.710159
• 摩尔折射率: 118.3418 cm^3
• 极化性: 41.899734 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5