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

• ChemBase编号: 691422
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H23N5O/c1-12-10-13(2)21(19-12)9-5-7-16(22)18-15-11-17-14-6-3-4-8-20(14)15/h10-11H,3-9H2,1-2H3,(H,18,22)
• InChIKey: XXEFUIZZZPQIRT-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}butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.831998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47452846
• LogD (pH = 7.4): 1.1284173
• Log P: 1.15913
• 摩尔折射率: 97.5607 cm^3
• 极化性: 32.12515 Å^3
• 极化表面积: 64.74 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: 1.67
• LOG S: -2.82
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5