(3R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 639492
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)N2CC([C@](C2)(O)C)(C)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H23N3O2/c1-6-10-9(2)11(16-15-10)12(18)17-7-13(3,4)14(5,19)8-17/h19H,6-8H2,1-5H3,(H,15,16)/t14-/m0/s1
• InChIKey: WGHISCHJLUSTRE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 11.697042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3509891
• LogD (pH = 7.4): 1.3510796
• Log P: 1.3511025
• 摩尔折射率: 75.0107 cm^3
• 极化性: 28.145672 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.23
• LOG S: -2.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2