N,7-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 701663
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H19N5O/c1-15-7-10-24-14-18(22-19(24)11-15)20(26)23(2)13-16-5-3-6-17(12-16)25-9-4-8-21-25/h3-12,14H,13H2,1-2H3
• InChIKey: TWDHOQOJZYDVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,7-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,7-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7622495
• LogD (pH = 7.4): 2.7670436
• Log P: 2.767105
• 摩尔折射率: 102.4517 cm^3
• 极化性: 38.24273 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.88
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4