3-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 771992
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(Cc3occc3)CCC2)C1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C23H25FN4O2/c24-20-8-2-1-7-18(20)22-19-15-28(11-9-21(19)25-26-22)23(29)16-5-3-10-27(13-16)14-17-6-4-12-30-17/h1-2,4,6-8,12,16H,3,5,9-11,13-15H2,(H,25,26)
• InChIKey: XIFPQWJVHHULAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(furan-2-ylmethyl)piperidine
• 别名: 3-(2-fluorophenyl)-5-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10556788
• LogD (pH = 7.4): 1.6435452
• Log P: 2.7799397
• 摩尔折射率: 113.4132 cm^3
• 极化性: 43.885983 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.24
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4