6-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 338489
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H17N5O/c1-10-2-5-15-19-14(9-21(15)8-10)16(22)18-12-3-4-13-11(6-12)7-17-20-13/h2,5,7-9,12H,3-4,6H2,1H3,(H,17,20)(H,18,22)
• InChIKey: NTGFNFKSUISFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.304411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3495955
• LogD (pH = 7.4): 1.3586563
• Log P: 1.3587737
• 摩尔折射率: 85.248 cm^3
• 极化性: 30.938168 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.79
• LOG S: -2.88
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2