3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 513156
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H20FN5O/c1-24-11-15(9-22-24)19(26)25-8-2-3-14(12-25)18-17(10-21-23-18)13-4-6-16(20)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,21,23)
• InChIKey: HWWYXJVFAYGWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(1-methylpyrazole-4-carbonyl)piperidine
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.947923
• LogD (pH = 7.4): 1.9480019
• Log P: 1.9480029
• 摩尔折射率: 109.5145 cm^3
• 极化性: 37.219727 Å^3
• 极化表面积: 66.81 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: 1.35
• LOG S: -2.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3