{4-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 323388
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c1-12-17(18(24)21-7-8-25-11-14(9-21)10-23)13(2)22(20-12)16-5-3-15(19)4-6-16/h3-6,14,23H,7-11H2,1-2H3
• InChIKey: CRCBGCLFBKDGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97567886
• LogD (pH = 7.4): 0.9758711
• Log P: 0.97587353
• 摩尔折射率: 93.1733 cm^3
• 极化性: 35.10534 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3