N-ethyl-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 684651
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C15H19N3O3/c1-4-18(2)15(19)12-9-11(16-17-12)10-21-14-8-6-5-7-13(14)20-3/h5-9H,4,10H2,1-3H3,(H,16,17)
• InChIKey: VVJLGWIIPZFCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6472001
• LogD (pH = 7.4): 1.6463455
• Log P: 1.6472123
• 摩尔折射率: 80.4103 cm^3
• 极化性: 30.1515 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6