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

• ChemBase编号: 524844
• 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(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1nnc3n1CCCC3)c(c(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-12-7-8-16-15(10-12)19(13(2)14(3)22-16)20(26)21-11-18-24-23-17-6-4-5-9-25(17)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,21,26)
• InChIKey: RLEXBYFHPHTQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-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: 15.362281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.087201
• LogD (pH = 7.4): 2.1002908
• Log P: 2.10046
• 摩尔折射率: 102.5726 cm^3
• 极化性: 38.915565 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3