6-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 533260
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nnc1)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C19H23N5O/c1-4-14-6-7-17-15(11-14)16(10-13(3)22-17)19(25)20-9-8-18-23-21-12-24(18)5-2/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,20,25)
• InChIKey: WPNGEDCITDPAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8251288
• LogD (pH = 7.4): 1.83072
• Log P: 1.8307917
• 摩尔折射率: 99.6434 cm^3
• 极化性: 37.9613 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.203304

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6