2-(3-chlorophenoxy)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 836638
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)COc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H20ClN3O2/c1-12-8-13(2)21(19-12)15-6-7-20(10-15)17(22)11-23-16-5-3-4-14(18)9-16/h3-5,8-9,15H,6-7,10-11H2,1-2H3
• InChIKey: ILKMBTCZVRJWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-{1-[(3-chlorophenoxy)acetyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.568174
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0439575
• LogD (pH = 7.4): 2.0466914
• Log P: 2.0467262
• 摩尔折射率: 100.3264 cm^3
• 极化性: 34.351894 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4