N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545097
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H23N3O4/c1-3-24(13-20(26)15-7-4-8-16(25)10-15)21(27)19-12-18(22-23-19)14-6-5-9-17(11-14)28-2/h4-12,20,25-26H,3,13H2,1-2H3,(H,22,23)
• InChIKey: HVXOMDNPPBPTSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5180697
• LogD (pH = 7.4): 2.5085642
• Log P: 2.5182085
• 摩尔折射率: 107.0267 cm^3
• 极化性: 41.619457 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.26
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 7