N-{[3-(butan-2-yloxy)phenyl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 463664
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cc(OC(CC)C)ccc1
• Canonical SMILES: CCC(Oc1cccc(c1)CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C21H23N3O3/c1-3-14(2)27-16-8-6-7-15(11-16)13-22-21(26)19-12-18(23-24-19)17-9-4-5-10-20(17)25/h4-12,14,25H,3,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VXYGQXUUAICLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(butan-2-yloxy)phenyl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{[3-(sec-butoxy)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-(3-sec-butoxybenzyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8637476
• LogD (pH = 7.4): 3.8477168
• Log P: 3.8639648
• 摩尔折射率: 105.1103 cm^3
• 极化性: 41.010784 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.6
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7