(3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 550727
• 分子式: C13H20ClN3O3
• 平均质量: 301.7692
• 单一同位素质量: 301.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C13H20ClN3O3/c1-4-13(20)5-6-17(7-9(13)18)12(19)11-10(14)8(2)16(3)15-11/h9,18,20H,4-7H2,1-3H3/t9-,13-/m1/s1
• InChIKey: VTHMCWVMXKLNHS-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.38149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31941783
• LogD (pH = 7.4): 0.31941813
• Log P: 0.3194186
• 摩尔折射率: 87.3993 cm^3
• 极化性: 28.945448 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: 0.01
• LOG S: -2.72
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2