2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[4-(phenoxymethyl)thiophen-2-yl]methyl}acetamide

• ChemBase编号: 717532
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1scc(c1)COc1ccccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1scc(c1)COc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-13-7-17(19)22(21-13)10-18(23)20-9-16-8-14(12-25-16)11-24-15-5-3-2-4-6-15/h2-8,12H,9-11,19H2,1H3,(H,20,23)
• InChIKey: AOPKUCSCHWLWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[4-(phenoxymethyl)thiophen-2-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{[4-(phenoxymethyl)thiophen-2-yl]methyl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[4-(phenoxymethyl)-2-thienyl]methyl}acetamide

理论计算性质

JChem

• Log P: 1.8917142
• 摩尔折射率: 108.8884 cm^3
• 极化性: 37.134193 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.638782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.868863
• LogD (pH = 7.4): 1.8914187

Provided by Chembridge

• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2