N-butyl-N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 768534
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ccc(F)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-2-3-12-25(14-15-8-10-16(22)11-9-15)21(27)19-13-18(23-24-19)17-6-4-5-7-20(17)26/h4-11,13,26H,2-3,12,14H2,1H3,(H,23,24)
• InChIKey: VMAMOPKFFACQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.801637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.415785
• LogD (pH = 7.4): 4.3992834
• Log P: 4.416008
• 摩尔折射率: 103.9424 cm^3
• 极化性: 39.979454 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: 2.63
• LOG S: -3.54
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7