N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 571695
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H15N5O2S/c1-8-3-4-13(23-8)11-6-12(20-19-11)15(22)16-7-10-5-14(21)18-9(2)17-10/h3-6H,7H2,1-2H3,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: YJLFNQNEPWVONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.987796
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3395786
• LogD (pH = 7.4): 2.328965
• Log P: 2.3397274
• 摩尔折射率: 87.9819 cm^3
• 极化性: 33.399097 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.61
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4