1-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 706611
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1cnc2n1CCCC2)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-4-21-13(9-12(19-21)11(2)3)16(22)18-15-10-17-14-7-5-6-8-20(14)15/h9-11H,4-8H2,1-3H3,(H,18,22)
• InChIKey: XSFGGRZMLJIVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.659062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4771852
• LogD (pH = 7.4): 2.1062353
• Log P: 2.1338255
• 摩尔折射率: 97.9557 cm^3
• 极化性: 32.10845 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: 1.43
• LOG S: -2.62
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4