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

• ChemBase编号: 462879
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nn(c2c1cccc2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N5O/c1-20-12-7-3-2-6-11(12)15(19-20)16(22)18-14-10-17-13-8-4-5-9-21(13)14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,22)
• InChIKey: SJKDEBXKAXYWPT-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-indazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methylindazole-3-carboxamide
• 别名: 1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.200723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2335469
• LogD (pH = 7.4): 1.8595577
• Log P: 1.8868523
• 摩尔折射率: 95.4924 cm^3
• 极化性: 32.31782 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.48
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2