6-ethyl-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 335857
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H23N5O/c1-3-14-7-8-17-15(11-14)16(10-13(2)22-17)20(26)21-12-19-24-23-18-6-4-5-9-25(18)19/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,21,26)
• InChIKey: XOQFPEUEVPKHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.044604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0258949
• LogD (pH = 7.4): 2.031535
• Log P: 2.0316074
• 摩尔折射率: 102.1324 cm^3
• 极化性: 38.993282 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4