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

• ChemBase编号: 631735
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-23-11-9-16-15(12-23)18(22-21-16)19(25)24-10-3-2-4-17(24)13-5-7-14(20)8-6-13/h5-8,17H,2-4,9-12H2,1H3,(H,21,22)
• InChIKey: LXQYYBMCEKWJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8360706
• LogD (pH = 7.4): 2.243595
• Log P: 2.4111657
• 摩尔折射率: 96.7266 cm^3
• 极化性: 35.799904 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2