1-ethyl-3-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 788951
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(n(nc(c1)C)CC)C(=O)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(nn1CC)C)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3O/c1-5-11-20(13-16-10-8-7-9-14(16)3)18(22)17-12-15(4)19-21(17)6-2/h5,7-10,12H,1,6,11,13H2,2-4H3
• InChIKey: WQDQXONNOKCWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)pyrazole-3-carboxamide
• 别名: N-allyl-1-ethyl-3-methyl-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0763109
• LogD (pH = 7.4): 3.0764205
• Log P: 3.076422
• 摩尔折射率: 101.8673 cm^3
• 极化性: 33.82347 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6