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

• ChemBase编号: 822973
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C14H17N3O4/c1-20-12-4-2-3-5-13(12)21-9-10-8-11(17-16-10)14(19)15-6-7-18/h2-5,8,18H,6-7,9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: XKXFRGIIYUHTKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37652138
• LogD (pH = 7.4): 0.3684833
• Log P: 0.3766262
• 摩尔折射率: 77.0573 cm^3
• 极化性: 28.973885 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.06
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7