N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 451544
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H17N5O2S/c1-9-3-4-14(24-9)12-8-13(21-20-12)16(23)17-6-5-11-7-15(22)19-10(2)18-11/h3-4,7-8H,5-6H2,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: MIXFRYAPNVZCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.815941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9522259
• LogD (pH = 7.4): 0.9368651
• Log P: 0.9524474
• 摩尔折射率: 93.625 cm^3
• 极化性: 35.234344 Å^3
• 极化表面积: 99.24 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: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.25
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5