N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 659849
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H23N5O2/c1-4-16-12(2)23-24(13(16)3)10-9-20-19(26)18-11-17(21-22-18)14-5-7-15(25)8-6-14/h5-8,11,25H,4,9-10H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: JKGQSSSATJVCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5171082
• LogD (pH = 7.4): 2.512152
• Log P: 2.5197601
• 摩尔折射率: 112.7189 cm^3
• 极化性: 38.737736 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.67
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6