2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 698339
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1(nc(cc1C)C)C1CN(CC(=O)N(CC=C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)CN1CCC(C1)n1nc(cc1C)C)CC=C
• InChI: InChI=1S/C17H26N4O/c1-5-8-20(9-6-2)17(22)13-19-10-7-16(12-19)21-15(4)11-14(3)18-21/h5-6,11,16H,1-2,7-10,12-13H2,3-4H3
• InChIKey: NLFIUVRFHWHWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8064588
• LogD (pH = 7.4): 0.86837107
• Log P: 1.2797762
• 摩尔折射率: 101.3139 cm^3
• 极化性: 34.20136 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7