1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 843438
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2nccc2)CC)C1)c1ccc(cc1)Cl
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)n1cccn1
• InChI: InChI=1S/C19H20ClN5O/c1-2-17(25-10-3-9-21-25)19(26)24-11-8-16-15(12-24)18(23-22-16)13-4-6-14(20)7-5-13/h3-7,9-10,17H,2,8,11-12H2,1H3,(H,22,23)
• InChIKey: PTVSMSLMKOWAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 3-(4-chlorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.007554
• LogD (pH = 7.4): 3.0077484
• Log P: 3.007751
• 摩尔折射率: 112.846 cm^3
• 极化性: 39.713337 Å^3
• 极化表面积: 66.81 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: 3.21
• LOG S: -4.64
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4