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

• ChemBase编号: 469183
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N(C(C)C)CCO)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-12(2)20(8-9-21)17(22)14-10-13(18-19-14)11-24-16-7-5-4-6-15(16)23-3/h4-7,10,12,21H,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: LXJPKZBAYMPYQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3736728
• LogD (pH = 7.4): 1.3727967
• Log P: 1.3736852
• 摩尔折射率: 91.1214 cm^3
• 极化性: 34.469585 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: -0.02
• LOG S: -2.92
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8