1-ethyl-N-[2-(4-hydroxyphenyl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 351864
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-21-17(12-15(20-21)11-13(2)3)18(23)19-10-9-14-5-7-16(22)8-6-14/h5-8,12-13,22H,4,9-11H2,1-3H3,(H,19,23)
• InChIKey: JKARXILEGNRDRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0251691
• LogD (pH = 7.4): 3.0219126
• Log P: 3.025294
• 摩尔折射率: 103.2791 cm^3
• 极化性: 34.744034 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7