N-cyclopropyl-3,3,3-trifluoro-2-hydroxy-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 735260
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(C(F)(F)F)O)C1CC1
• Canonical SMILES: O=C(C(C(F)(F)F)O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H18F3N3O2/c1-7-10(8(2)18(3)17-7)6-19(9-4-5-9)12(21)11(20)13(14,15)16/h9,11,20H,4-6H2,1-3H3
• InChIKey: OLUDXUMKUYVKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,3,3-trifluoro-2-hydroxy-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3,3,3-trifluoro-2-hydroxy-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclopropyl-3,3,3-trifluoro-2-hydroxy-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.3732657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7078539
• LogD (pH = 7.4): 0.40105045
• Log P: 0.71569747
• 摩尔折射率: 81.6253 cm^3
• 极化性: 25.900616 Å^3
• 极化表面积: 58.36 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: 2.21
• LOG S: -3.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4