N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 610952
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(n(nc1C)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5O/c1-5-15-6-7-18-16(11-15)17(10-12(2)21-18)19(25)20-8-9-24-14(4)22-13(3)23-24/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,25)
• InChIKey: GDRGNIUTJYDGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4697306
• LogD (pH = 7.4): 2.4760551
• Log P: 2.4761362
• 摩尔折射率: 109.4197 cm^3
• 极化性: 37.873886 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5