3-(2-hydroxyphenyl)-N-[(3-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 567116
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-22-12-5-4-11-19(22)20-14-21(26-25-20)23(28)24-15-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h1-14,27H,15H2,(H,24,28)(H,25,26)
• InChIKey: UREZKFRCZQOMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(3-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(3-phenoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(3-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814483
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.2258005
• LogD (pH = 7.4): 4.2097697
• Log P: 4.226018
• 摩尔折射率: 111.1965 cm^3
• 极化性: 43.305023 Å^3
• 极化表面积: 87.24 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: 3.38
• LOG S: -4.32
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6