N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 701425
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H19N5O/c1-3-24-17-7-5-4-6-14(17)15(22-24)10-20-19(25)16-12-23-11-13(2)8-9-18(23)21-16/h4-9,11-12H,3,10H2,1-2H3,(H,20,25)
• InChIKey: PCNYBTNJBPIIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.45117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3335671
• LogD (pH = 7.4): 2.3425128
• Log P: 2.3426285
• 摩尔折射率: 108.6508 cm^3
• 极化性: 37.23948 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.46
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4