(3S,4S)-1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 672204
• 分子式: C12H15ClF3N3O3
• 平均质量: 341.7140096
• 单一同位素质量: 341.0754037
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C12H15ClF3N3O3/c1-11(22)3-4-19(5-6(11)20)10(21)8-7(13)9(12(14,15)16)17-18(8)2/h6,20,22H,3-5H2,1-2H3/t6-,11-/m0/s1
• InChIKey: VZCDPGOICMZCJS-KGFZYKRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39518446
• LogD (pH = 7.4): 0.3951841
• Log P: 0.3951845
• 摩尔折射率: 83.5768 cm^3
• 极化性: 26.83286 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.22
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2