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

• ChemBase编号: 504390
• 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)COc1cc(OC)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C14H17N3O4/c1-20-11-3-2-4-12(8-11)21-9-10-7-13(17-16-10)14(19)15-5-6-18/h2-4,7-8,18H,5-6,9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: PMTPGJYMKRXHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112018
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37652138
• LogD (pH = 7.4): 0.36848414
• Log P: 0.3766262
• 摩尔折射率: 77.0573 cm^3
• 极化性: 28.972431 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: -0.7
• LOG S: -2.04
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7