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

• ChemBase编号: 637648
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(CC(=O)N(Cc2cn(nc2)c2ccccc2)C)nccc1C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)Cn1nccc1C
• InChI: InChI=1S/C17H19N5O/c1-14-8-9-18-21(14)13-17(23)20(2)11-15-10-19-22(12-15)16-6-4-3-5-7-16/h3-10,12H,11,13H2,1-2H3
• InChIKey: UHMYGVKAFPKJSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.139126 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5289975
• LogD (pH = 7.4): 1.5293472
• Log P: 1.5293516
• 摩尔折射率: 100.7856 cm^3

Provided by Chembridge

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