N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 715534
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1C)CC)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C17H23N3O3/c1-4-14-11(3)16(19-18-14)17(23)20(5-2)10-15(22)12-7-6-8-13(21)9-12/h6-9,15,21-22H,4-5,10H2,1-3H3,(H,18,19)
• InChIKey: AYHMLBWLSZAGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,5-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N,3-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.359619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9879588
• LogD (pH = 7.4): 1.9834185
• Log P: 1.9881315
• 摩尔折射率: 90.0589 cm^3
• 极化性: 33.539074 Å^3
• 极化表面积: 89.45 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: 0.79
• LOG S: -1.61
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6