N,1-diethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 726246
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1ccn(n1)CC)CC
• InChI: InChI=1S/C18H23N3O2/c1-4-13-23-17-10-8-7-9-15(17)14-20(5-2)18(22)16-11-12-21(6-3)19-16/h4,7-12H,1,5-6,13-14H2,2-3H3
• InChIKey: IDEMEUCXQDTIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-diethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrazole-3-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N,1-diethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0966148
• LogD (pH = 7.4): 3.0966163
• Log P: 3.0966163
• 摩尔折射率: 103.1969 cm^3
• 极化性: 34.654472 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8