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

• ChemBase编号: 318110
• 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)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-24-13-5-3-2-4-12(13)22-9-11(8-20-22)15(23)21-6-7-25-14(10-21)16(17,18)19/h2-5,8-9,14H,6-7,10H2,1H3
• InChIKey: XOJCRWHCTRBREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9957433
• LogD (pH = 7.4): 1.9957483
• Log P: 1.9957483
• 摩尔折射率: 83.9495 cm^3
• 极化性: 31.316916 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4