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

• ChemBase编号: 608261
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)c1cc(F)ccc1)C1CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H22FN5/c21-16-6-2-5-14(9-16)19-15(10-22-24-19)11-26-8-7-18-17(12-26)20(25-23-18)13-3-1-4-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,22,24)(H,23,25)
• InChIKey: NCJXMLOBMUZPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5549756
• LogD (pH = 7.4): 3.1771886
• Log P: 3.5101845
• 摩尔折射率: 101.4579 cm^3
• 极化性: 38.769756 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.25
• LOG S: -3.53
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4