N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 615176
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H17N5O/c20-14(13-9-4-3-5-10(9)17-18-13)16-12-8-15-11-6-1-2-7-19(11)12/h8H,1-7H2,(H,16,20)(H,17,18)
• InChIKey: GAXJWCNPQBJSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.038887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86250836
• LogD (pH = 7.4): 1.4888055
• Log P: 1.5160775
• 摩尔折射率: 76.8614 cm^3
• 极化性: 27.72564 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.51
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2