N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 583494
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C22H21N5O/c1-26(13-18-11-19(25-24-18)16-7-8-16)22(28)17-9-10-21-23-20(14-27(21)12-17)15-5-3-2-4-6-15/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,24,25)
• InChIKey: ZDELJSVLEAXVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6362705
• LogD (pH = 7.4): 2.8210826
• Log P: 2.8240771
• 摩尔折射率: 109.6933 cm^3
• 极化性: 41.876972 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5