N-(2-hydroxyethyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 669554
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C14H17N3O3/c1-17(7-8-18)14(19)13-9-11(15-16-13)10-20-12-5-3-2-4-6-12/h2-6,9,18H,7-8,10H2,1H3,(H,15,16)
• InChIKey: UZOVNQGEEDJTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7579613
• LogD (pH = 7.4): 0.7571015
• Log P: 0.75797355
• 摩尔折射率: 75.4908 cm^3
• 极化性: 28.260843 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.72
• LOG S: -1.9
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6