4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 573585
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(C(=O)N2CC(O)COCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C15H16FN3O3/c16-11-3-1-2-10(6-11)14-13(7-17-18-14)15(21)19-4-5-22-9-12(20)8-19/h1-3,6-7,12,20H,4-5,8-9H2,(H,17,18)
• InChIKey: SMVGLVLMYHJYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.530553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90233773
• LogD (pH = 7.4): 0.90204513
• Log P: 0.9023645
• 摩尔折射率: 78.6348 cm^3
• 极化性: 30.418797 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.22
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2