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

• ChemBase编号: 647850
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H20N6O/c1-12-6-7-14-19-13(11-22(14)10-12)17(24)18-9-16-21-20-15-5-3-2-4-8-23(15)16/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,24)
• InChIKey: WAJLVVMIEAZUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.516029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9052997
• LogD (pH = 7.4): 0.9146163
• Log P: 0.91473645
• 摩尔折射率: 93.126 cm^3
• 极化性: 33.604923 Å^3
• 极化表面积: 77.11 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: 1.43
• LOG S: -2.79
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3