N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 321084
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C2CC2)n(nc(c1)C)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cc(nn1C)C)C1CC1
• InChI: InChI=1S/C18H23N3O2/c1-4-23-17-8-6-5-7-14(17)12-21(15-9-10-15)18(22)16-11-13(2)19-20(16)3/h5-8,11,15H,4,9-10,12H2,1-3H3
• InChIKey: ITDFWHODEZIOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1395252
• LogD (pH = 7.4): 2.1396425
• Log P: 2.139644
• 摩尔折射率: 101.3378 cm^3
• 极化性: 34.087566 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6