4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 788521
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)14-3-1-2-12(8-14)9-15-11-25(6-7-27-15)18(26)17-10-16(23-24-17)13-4-5-13/h1-3,8,10,13,15H,4-7,9,11H2,(H,23,24)
• InChIKey: PTAPBEQKAZFBTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1387224
• LogD (pH = 7.4): 3.136636
• Log P: 3.1388392
• 摩尔折射率: 94.5714 cm^3
• 极化性: 34.601273 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: 1.54
• LOG S: -3.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5