1-(2-chlorophenyl)-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 703207
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cn(nc1)c1c(Cl)cccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN5/c1-2-16-14-12-23(8-7-17(14)22-21-16)10-13-9-20-24(11-13)18-6-4-3-5-15(18)19/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,21,22)
• InChIKey: CNUSVIKSBOWCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1203762
• LogD (pH = 7.4): 2.7915192
• Log P: 3.196257
• 摩尔折射率: 98.5831 cm^3
• 极化性: 37.36294 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4