1-[1-(5-ethoxyfuran-2-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 456809
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2oc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-4-21-15-6-5-14(22-15)16(20)18-8-7-13(10-18)19-12(3)9-11(2)17-19/h5-6,9,13H,4,7-8,10H2,1-3H3
• InChIKey: LOQFMIVNCCPXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethoxyfuran-2-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(5-ethoxyfuran-2-carbonyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-[1-(5-ethoxy-2-furoyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.125858
• LogD (pH = 7.4): 1.1285919
• Log P: 1.1286268
• 摩尔折射率: 93.086 cm^3
• 极化性: 31.003843 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.66
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4