(3R,4R)-1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 741193
• 分子式: C12H18ClN3O2
• 平均质量: 271.74322
• 单一同位素质量: 271.10875451
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)N1C[C@H]([C@@](C1)(C)O)C)Cl
• InChI: InChI=1S/C12H18ClN3O2/c1-4-16-10(9(13)5-14-16)11(17)15-6-8(2)12(3,18)7-15/h5,8,18H,4,6-7H2,1-3H3/t8-,12+/m1/s1
• InChIKey: NODLMPHPEMKNJV-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-chloro-2-ethylpyrazole-3-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5979503
• LogD (pH = 7.4): 0.59795207
• Log P: 0.5979521
• 摩尔折射率: 81.1776 cm^3
• 极化性: 26.520712 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2