N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 768181
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-4-5-15(24-10)11-8-12(20-19-11)16(22)18-13(9-23-3)14-6-7-17-21(14)2/h4-8,13H,9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: SPLCKJAXFPSLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.8129576
• 摩尔折射率: 104.4156 cm^3
• 极化性: 35.75134 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.982849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8127129
• LogD (pH = 7.4): 1.802031

Provided by Chembridge

• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2