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

• ChemBase编号: 370007
• 分子式: C11H12ClN5O
• 平均质量: 265.69888
• 单一同位素质量: 265.07303771
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(c[nH]n1)Cl
• Canonical SMILES: O=C(c1n[nH]cc1Cl)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C11H12ClN5O/c12-7-5-14-16-10(7)11(18)15-9-6-13-8-3-1-2-4-17(8)9/h5-6H,1-4H2,(H,14,16)(H,15,18)
• InChIKey: QDRPVVLCUSGMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.022941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69562525
• LogD (pH = 7.4): 1.3198521
• Log P: 1.348343
• 摩尔折射率: 68.7535 cm^3
• 极化性: 25.070044 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: 0.96
• LOG S: -1.96
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2