N,1-diethyl-5-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 618806
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(Cc2c(OCC=C)cccc2)CC)c(n(nc1)CC)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cnn(c1C)CC)CC
• InChI: InChI=1S/C19H25N3O2/c1-5-12-24-18-11-9-8-10-16(18)14-21(6-2)19(23)17-13-20-22(7-3)15(17)4/h5,8-11,13H,1,6-7,12,14H2,2-4H3
• InChIKey: OEPLECSPMZOHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-5-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-diethyl-5-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrazole-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N,1-diethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.910283
• LogD (pH = 7.4): 2.9103267
• Log P: 2.9103272
• 摩尔折射率: 108.7186 cm^3
• 极化性: 36.41348 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: 3.44
• LOG S: -4.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8