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

• ChemBase编号: 572036
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(CC(=O)N(Cc2ccc(n3nccc3)cc2)C)nccc1C
• Canonical SMILES: CN(C(=O)Cn1nccc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H19N5O/c1-14-8-10-19-22(14)13-17(23)20(2)12-15-4-6-16(7-5-15)21-11-3-9-18-21/h3-11H,12-13H2,1-2H3
• InChIKey: GIUASPNKBZOZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(5-methylpyrazol-1-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(5-methyl-1H-pyrazol-1-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5289718
• LogD (pH = 7.4): 1.5293468
• Log P: 1.5293516
• 摩尔折射率: 100.7856 cm^3
• 极化性: 34.138565 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.8
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5