N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 829625
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1n2c(nc1)c(ccc2)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1cnc2n1cccc2C)C)CC
• InChI: InChI=1S/C19H25N5O/c1-5-15(6-2)24-17(10-14(4)22-24)21-18(25)11-16-12-20-19-13(3)8-7-9-23(16)19/h7-10,12,15H,5-6,11H2,1-4H3,(H,21,25)
• InChIKey: LPTWJBBQBPFAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.36756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9371196
• LogD (pH = 7.4): 2.680672
• Log P: 2.731971
• 摩尔折射率: 111.4036 cm^3
• 极化性: 37.219597 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.19
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6