3-chloro-7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 345950
• 分子式: C12H11ClN6
• 平均质量: 274.70894
• 单一同位素质量: 274.07337206
• SMILES: c12C(c3c4[nH]nc(c4cnc3)Cl)NCCc2[nH]cn1
• Canonical SMILES: Clc1n[nH]c2c1cncc2C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H11ClN6/c13-12-7-4-14-3-6(9(7)18-19-12)10-11-8(1-2-15-10)16-5-17-11/h3-5,10,15H,1-2H2,(H,16,17)(H,18,19)
• InChIKey: WPGRMEQFHIVMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-chloro-7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazolo[4,3-c]pyridine
• 别名: 3-chloro-7-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.097782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5530562
• LogD (pH = 7.4): -0.17337507
• Log P: -0.021608222
• 摩尔折射率: 73.1183 cm^3
• 极化性: 28.353155 Å^3
• 极化表面积: 82.28 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: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -1.73
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 1