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

• ChemBase编号: 701019
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC(c1cccc(c1)O)O)CC)C
• InChI: InChI=1S/C18H25N3O3/c1-4-7-14-11-16(20(3)19-14)18(24)21(5-2)12-17(23)13-8-6-9-15(22)10-13/h6,8-11,17,22-23H,4-5,7,12H2,1-3H3
• InChIKey: RESOCBOCFJBXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0428064
• LogD (pH = 7.4): 2.0382633
• Log P: 2.042955
• 摩尔折射率: 104.8347 cm^3
• 极化性: 35.372265 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.71
• LOG S: -1.64
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7