3-(2-hydroxyphenyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 748362
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H21N3O3/c1-27-20-10-14-6-4-5-13(14)9-15(20)12-22-21(26)18-11-17(23-24-18)16-7-2-3-8-19(16)25/h2-3,7-11,25H,4-6,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WYLIKJTUQCEEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814449
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5755277
• LogD (pH = 7.4): 3.5594957
• Log P: 3.575745
• 摩尔折射率: 104.3001 cm^3
• 极化性: 40.12166 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.34
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5