2-cyano-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 590890
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H16N4O/c1-10-13(11(2)19-18-10)7-8-17-15(20)14-6-4-3-5-12(14)9-16/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: UGZGFESQDQCEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-cyano-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 2-cyano-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.657904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.548515
• LogD (pH = 7.4): 1.5518651
• Log P: 1.5519081
• 摩尔折射率: 78.5509 cm^3
• 极化性: 28.603 Å^3
• 极化表面积: 81.57 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: 1.1
• LOG S: -2.36
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 4