N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 501461
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)C(NC(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C21H21N5O2/c1-14-7-8-20-24-19(13-25(20)11-14)21(27)23-15(2)16-10-22-26(12-16)17-5-4-6-18(9-17)28-3/h4-13,15H,1-3H3,(H,23,27)
• InChIKey: YPYRFZQOJSNSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.63593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.793254
• LogD (pH = 7.4): 2.8022172
• Log P: 2.8023329
• 摩尔折射率: 108.437 cm^3
• 极化性: 40.757423 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.34
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5