1-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 736305
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H23FN4O/c1-13-4-2-3-9-24(13)16-11-23(12-16)19(25)18-10-17(21-22-18)14-5-7-15(20)8-6-14/h5-8,10,13,16H,2-4,9,11-12H2,1H3,(H,21,22)
• InChIKey: FQUKTNNDIRSUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}azetidin-3-yl)-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 9.410395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6230707
• LogD (pH = 7.4): 2.3358006
• Log P: 2.6806767
• 摩尔折射率: 95.7564 cm^3
• 极化性: 37.214752 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3