2-(3-fluorophenyl)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azepane

• ChemBase编号: 513605
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C22H21F2N3O/c23-17-10-8-15(9-11-17)19-14-20(26-25-19)22(28)27-12-3-1-2-7-21(27)16-5-4-6-18(24)13-16/h4-6,8-11,13-14,21H,1-3,7,12H2,(H,25,26)
• InChIKey: XNNCVXHTEALJRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.394864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.893004
• LogD (pH = 7.4): 4.8888125
• Log P: 4.893078
• 摩尔折射率: 104.7175 cm^3
• 极化性: 40.13996 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.85
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3