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

• ChemBase编号: 727583
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(n2nc(cc2C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H21N5O/c1-13-11-14(2)24(22-13)16-8-6-15(7-9-16)19(25)21-18-12-20-17-5-3-4-10-23(17)18/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,25)
• InChIKey: LRWCWCJLBRWHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8037584
• LogD (pH = 7.4): 2.4422982
• Log P: 2.471014
• 摩尔折射率: 98.7362 cm^3
• 极化性: 36.831997 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3