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

• ChemBase编号: 830527
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C15H19N3O4/c1-18(7-8-19)15(20)12-9-11(16-17-12)10-22-14-6-4-3-5-13(14)21-2/h3-6,9,19H,7-8,10H2,1-2H3,(H,16,17)
• InChIKey: URDDVMKCUWOEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60029
• LogD (pH = 7.4): 0.59943014
• Log P: 0.6003023
• 摩尔折射率: 81.954 cm^3
• 极化性: 30.804264 Å^3
• 极化表面积: 87.68 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: 2
• Log P: -0.9
• LOG S: -1.97
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7