N-butyl-3-(2-hydroxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 607333
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-3-4-11-23(13-15-10-9-14(2)26-15)20(25)18-12-17(21-22-18)16-7-5-6-8-19(16)24/h5-10,12,24H,3-4,11,13H2,1-2H3,(H,21,22)
• InChIKey: HXHYHMIXDRVKAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.801303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.831825
• LogD (pH = 7.4): 4.815311
• Log P: 4.832048
• 摩尔折射率: 105.6722 cm^3
• 极化性: 40.7431 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.63
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7