2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 565214
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H20ClN3O2/c1-8-5-16(7-13(8,4)19)11(18)6-17-10(3)12(14)9(2)15-17/h8,19H,5-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: UKEMDZZDEAZHPO-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.64
• 极化表面积: 58.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.369356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4720248
• LogD (pH = 7.4): 0.47246924
• Log P: 0.47247496
• 摩尔折射率: 85.1211 cm^3
• 极化性: 28.45761 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2