4-fluoro-N-(2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 420374
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O3/c20-14-5-1-13(2-6-14)18(26)21-9-10-22-19(27)17-11-16(23-24-17)12-3-7-15(25)8-4-12/h1-8,11,25H,9-10H2,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: GDPXBYUQBUBVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149555
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0198784
• LogD (pH = 7.4): 2.0124233
• Log P: 2.019997
• 摩尔折射率: 98.6236 cm^3
• 极化性: 37.318066 Å^3
• 极化表面积: 107.11 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: 4
• Log P: 1.24
• LOG S: -2.37
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6