2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 381737
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc2n(c1)cc(cc2)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C22H23N5O/c1-15-9-10-21-24-18(14-26(21)13-15)12-23-22(28)11-20-16(2)25-27(17(20)3)19-7-5-4-6-8-19/h4-10,13-14H,11-12H2,1-3H3,(H,23,28)
• InChIKey: UKONYLRJXKHNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.174653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8110917
• LogD (pH = 7.4): 2.522869
• Log P: 2.5501475
• 摩尔折射率: 111.1974 cm^3
• 极化性: 41.976883 Å^3
• 极化表面积: 64.22 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: 2.77
• LOG S: -4.29
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5