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

• ChemBase编号: 570888
• 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)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C15H19N3O4/c1-10(8-19)16-15(20)12-7-11(17-18-12)9-22-14-6-4-3-5-13(14)21-2/h3-7,10,19H,8-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: HACMDXVPVZFPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7930954
• LogD (pH = 7.4): 0.78498316
• Log P: 0.7932012
• 摩尔折射率: 81.4761 cm^3
• 极化性: 30.804304 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: -0.32
• LOG S: -2.46
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7