N'-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}ethanediamide

• ChemBase编号: 592779
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(c(cn1)C(NC(=O)C(=O)N)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H18N4O2/c1-11(21-18(24)17(19)23)15-10-20-22(12(15)2)16-9-5-7-13-6-3-4-8-14(13)16/h3-11H,1-2H3,(H2,19,23)(H,21,24)
• InChIKey: XNQUXVRSMJRJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}ethanediamide
• IUPAC传统名: N'-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}ethanediamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 12.485635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.761851
• LogD (pH = 7.4): 1.7619399
• Log P: 1.761944
• 摩尔折射率: 91.9727 cm^3
• 极化性: 36.4583 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4