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

• ChemBase编号: 594519
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)OC)CC
• InChI: InChI=1S/C16H21N3O4/c1-3-19(7-8-20)16(21)15-9-12(17-18-15)11-23-14-6-4-5-13(10-14)22-2/h4-6,9-10,20H,3,7-8,11H2,1-2H3,(H,17,18)
• InChIKey: KODKAJDHQOWGCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9570979
• LogD (pH = 7.4): 0.95623004
• Log P: 0.9571102
• 摩尔折射率: 86.7026 cm^3
• 极化性: 32.63478 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8