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

• ChemBase编号: 503454
• 分子式: C12H16ClN5
• 平均质量: 265.74194
• 单一同位素质量: 265.10942322
• SMILES: c1(c(n(nc1CC)C)Cl)C1c2nc[nH]c2CCN1
• Canonical SMILES: CCc1nn(c(c1C1NCCc2c1nc[nH]2)Cl)C
• InChI: InChI=1S/C12H16ClN5/c1-3-7-9(12(13)18(2)17-7)11-10-8(4-5-14-11)15-6-16-10/h6,11,14H,3-5H2,1-2H3,(H,15,16)
• InChIKey: RWKPEFXXHKWVJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.941934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3358111
• LogD (pH = 7.4): 0.66385704
• Log P: 0.74103546
• 摩尔折射率: 82.3217 cm^3
• 极化性: 27.077194 Å^3
• 极化表面积: 58.53 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: 0.55
• LOG S: -0.6
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2