3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide

• ChemBase编号: 823804
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1[nH]c(c(c1CCC(=O)N(CC(c1cc(O)ccc1)O)CC)C)C
• Canonical SMILES: CCN(C(=O)CCc1n[nH]c(c1C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H25N3O3/c1-4-21(11-17(23)14-6-5-7-15(22)10-14)18(24)9-8-16-12(2)13(3)19-20-16/h5-7,10,17,22-23H,4,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: NASUVCCVMGUTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.361599
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7341374
• LogD (pH = 7.4): 1.7297422
• Log P: 1.7344358
• 摩尔折射率: 94.3413 cm^3
• 极化性: 35.58191 Å^3
• 极化表面积: 89.45 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: 1.81
• LOG S: -2.58
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7