2,5,7-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 349761
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C21H25N5O/c1-13-9-14(2)20-16(11-15(3)23-17(20)10-13)21(27)22-12-19-25-24-18-7-5-4-6-8-26(18)19/h9-11H,4-8,12H2,1-3H3,(H,22,27)
• InChIKey: AUOOJRSLKAJWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 2,5,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.008171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5155883
• LogD (pH = 7.4): 2.5446453
• Log P: 2.5450287
• 摩尔折射率: 107.1736 cm^3
• 极化性: 40.758003 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: 2.99
• LOG S: -4.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3