3-(2-hydroxyphenyl)-N-(2-phenylethyl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 381956
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-13-24(14-12-16-8-4-3-5-9-16)21(26)19-15-18(22-23-19)17-10-6-7-11-20(17)25/h3-11,15,25H,2,12-14H2,1H3,(H,22,23)
• InChIKey: JFDQIVOZISEBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(2-phenylethyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(2-phenylethyl)-N-propyl-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(2-phenylethyl)-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.803791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1171765
• LogD (pH = 7.4): 4.1007547
• Log P: 4.1173983
• 摩尔折射率: 103.88 cm^3
• 极化性: 40.35575 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: 2.46
• LOG S: -3.27
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7