3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole

• ChemBase编号: 442586
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H15N5O/c19-13(12-8-2-1-3-9(8)16-17-12)18-5-4-10-11(6-18)15-7-14-10/h7H,1-6H2,(H,14,15)(H,16,17)
• InChIKey: BPUZUZWXRCXAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole
• 别名: 5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.430206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37945712
• LogD (pH = 7.4): 0.13505287
• Log P: 0.1517149
• 摩尔折射率: 71.5006 cm^3
• 极化性: 25.86245 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.5
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 1