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

• ChemBase编号: 833888
• 分子式: C10H12ClN5
• 平均质量: 237.68878
• 单一同位素质量: 237.07812309
• SMILES: c1(C2c3nc[nH]c3CCN2)c(c(n[nH]1)C)Cl
• Canonical SMILES: Cc1n[nH]c(c1Cl)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C10H12ClN5/c1-5-7(11)9(16-15-5)10-8-6(2-3-12-10)13-4-14-8/h4,10,12H,2-3H2,1H3,(H,13,14)(H,15,16)
• InChIKey: WDTOBGATGGAPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1H-pyrazole
• IUPAC传统名: 4-chloro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-2H-pyrazole
• 别名: 4-(4-chloro-3-methyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.835289
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7505048
• LogD (pH = 7.4): 0.07012273
• Log P: 0.12181404
• 摩尔折射率: 62.3552 cm^3
• 极化性: 23.489033 Å^3
• 极化表面积: 69.39 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: 3
• Log P: 0.06
• LOG S: -1.28
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 1