N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 522432
• 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)c1cc(OC)ccc1)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C21H23N3O3/c1-14-6-8-15(9-7-14)18(10-11-25)22-21(26)20-13-19(23-24-20)16-4-3-5-17(12-16)27-2/h3-9,12-13,18,25H,10-11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: QZCIXEBXCXJJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.352777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8145945
• LogD (pH = 7.4): 2.8099742
• Log P: 2.814671
• 摩尔折射率: 105.3071 cm^3
• 极化性: 40.944756 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: 2.2
• LOG S: -3.74
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7