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

• ChemBase编号: 477529
• 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)NC(c1ccc(cc1)O)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccc(cc1)O)C)CC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-21-17(11-15(20-21)10-12(2)3)18(23)19-13(4)14-6-8-16(22)9-7-14/h6-9,11-13,22H,5,10H2,1-4H3,(H,19,23)
• InChIKey: PKQFLVUPJUMBAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.153082
• LogD (pH = 7.4): 3.1496768
• Log P: 3.153208
• 摩尔折射率: 102.9429 cm^3
• 极化性: 34.74155 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.23
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6