N-[4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 528534
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(ncc1C)CC(C)C)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• Canonical SMILES: CC(Cn1ncc(c1NC(=O)Cn1ncc(c1)/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C21H25N5O/c1-16(2)13-26-21(17(3)11-23-26)24-20(27)15-25-14-19(12-22-25)10-9-18-7-5-4-6-8-18/h4-12,14,16H,13,15H2,1-3H3,(H,24,27)/b10-9+
• InChIKey: LMTCZIDLSBJPCH-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-[4-methyl-2-(2-methylpropyl)pyrazol-3-yl]-2-{4-[(E)-2-phenylethenyl]pyrazol-1-yl}acetamide
• 别名: N-(1-isobutyl-4-methyl-1H-pyrazol-5-yl)-2-{4-[(E)-2-phenylvinyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.574425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9279895
• LogD (pH = 7.4): 3.928106
• Log P: 3.9281077
• 摩尔折射率: 131.7202 cm^3
• 极化性: 40.65312 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7