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

• ChemBase编号: 865588
• 分子式: C20H22ClN5
• 平均质量: 367.87518
• 单一同位素质量: 367.15637341
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)c1cc(Cl)ccc1)C1CCC1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H22ClN5/c21-16-5-2-6-17(9-16)26-12-14(10-22-26)11-25-8-7-19-18(13-25)20(24-23-19)15-3-1-4-15/h2,5-6,9-10,12,15H,1,3-4,7-8,11,13H2,(H,23,24)
• InChIKey: UTUAGBCSAFRRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7337279
• LogD (pH = 7.4): 3.3693964
• Log P: 3.720086
• 摩尔折射率: 105.9564 cm^3
• 极化性: 40.304306 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: 4.14
• LOG S: -4.41
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4