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

• ChemBase编号: 573363
• 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)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2nnc3n2CCCC3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H23N5O/c1-12-7-8-15-16(10-13(2)22-19(15)14(12)3)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: UQRDHLUGLVBJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,7,8-trimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 2,7,8-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: 15.161125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.090198
• LogD (pH = 7.4): 2.1003294
• Log P: 2.10046
• 摩尔折射率: 102.5726 cm^3
• 极化性: 38.91611 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