4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}thiomorpholine

• ChemBase编号: 732439
• 分子式: C16H16F3N3O2S
• 平均质量: 371.3773496
• 单一同位素质量: 371.09153243
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-2-1-3-13(8-11)24-10-12-9-14(21-20-12)15(23)22-4-6-25-7-5-22/h1-3,8-9H,4-7,10H2,(H,20,21)
• InChIKey: LVAOEVNOTVVUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• IUPAC传统名: 4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• 别名: 4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazol-3-yl)carbonyl]thiomorpholine

理论计算性质

JChem

• Acid pKa: 10.082403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6870704
• LogD (pH = 7.4): 2.6862035
• Log P: 2.6870828
• 摩尔折射率: 90.5323 cm^3
• 极化性: 32.976925 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.75
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4