4-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 417334
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-24-13-5-3-2-4-10(13)11-8-12(21-20-11)15(23)22-6-7-25-14(9-22)16(17,18)19/h2-5,8,14H,6-7,9H2,1H3,(H,20,21)
• InChIKey: CGDGFJFVXLABQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1670866
• LogD (pH = 7.4): 2.1597316
• Log P: 2.1671906
• 摩尔折射率: 83.9169 cm^3
• 极化性: 31.938747 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4