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

• ChemBase编号: 600948
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C13H18F3N3O2/c1-8(2)5-9-6-10(18-17-9)12(20)19-3-4-21-11(7-19)13(14,15)16/h6,8,11H,3-5,7H2,1-2H3,(H,17,18)
• InChIKey: GFJJUEHPWRJWFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.74845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8551413
• LogD (pH = 7.4): 1.8533837
• Log P: 1.85528
• 摩尔折射率: 71.0575 cm^3
• 极化性: 25.923203 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4