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

• ChemBase编号: 343150
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CC(O)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CC(O)C)C
• InChI: InChI=1S/C16H21N3O4/c1-11(20)9-19(2)16(21)13-8-12(17-18-13)10-23-15-7-5-4-6-14(15)22-3/h4-8,11,20H,9-10H2,1-3H3,(H,17,18)
• InChIKey: MXJSYPUBBDNMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.016865
• LogD (pH = 7.4): 1.0160046
• Log P: 1.0168773
• 摩尔折射率: 86.3728 cm^3
• 极化性: 32.63625 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: -0.55
• LOG S: -2.37
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7