N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 839495
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2nnn(c2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H16N6O/c1-20-12-6-5-10(8-11(12)18-19-20)15(22)17-14-9-16-13-4-2-3-7-21(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,17,22)
• InChIKey: OTQUXVRDANQWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: 1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8402094
• LogD (pH = 7.4): 1.4772762
• Log P: 1.5059764
• 摩尔折射率: 93.8494 cm^3
• 极化性: 31.441246 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2