4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 510683
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H23N5O/c1-14-11-15(2)25(23-14)13-16-6-8-17(9-7-16)20(26)22-19-12-21-18-5-3-4-10-24(18)19/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,22,26)
• InChIKey: QIQNFEIZDSJGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.082382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8688927
• LogD (pH = 7.4): 2.508803
• Log P: 2.5375288
• 摩尔折射率: 113.8905 cm^3
• 极化性: 37.91644 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4