2-(3-fluorophenyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)azepane

• ChemBase编号: 688233
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-7-16-13-17(22-21-16)19(24)23-11-5-3-4-10-18(23)14-8-6-9-15(20)12-14/h6,8-9,12-13,18H,2-5,7,10-11H2,1H3,(H,21,22)
• InChIKey: ZVKXFQJAYDSCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7600765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9936311
• LogD (pH = 7.4): 3.9919286
• Log P: 3.993775
• 摩尔折射率: 93.5563 cm^3
• 极化性: 34.993137 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4