3-ethyl-N-[1-(2-methylphenoxy)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 667889
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)NC(COc2c(C)cccc2)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NC(COc1ccccc1C)C
• InChI: InChI=1S/C16H21N3O2/c1-4-14-13(9-17-19-14)16(20)18-12(3)10-21-15-8-6-5-7-11(15)2/h5-9,12H,4,10H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: YQSAJANHQWVDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(2-methylphenoxy)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[1-(2-methylphenoxy)propan-2-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-ethyl-N-[1-methyl-2-(2-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.64136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7575355
• LogD (pH = 7.4): 2.757449
• Log P: 2.7576983
• 摩尔折射率: 82.9511 cm^3
• 极化性: 31.141163 Å^3
• 极化表面积: 67.01 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: 3.1
• LOG S: -3.94
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6