5-(2-methoxyphenoxymethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 752781
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H19N5O4/c1-11-18-16(21-26-11)9-22(2)17(23)13-8-12(19-20-13)10-25-15-7-5-4-6-14(15)24-3/h4-8H,9-10H2,1-3H3,(H,19,20)
• InChIKey: DHCYTILWCFNSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3502505
• LogD (pH = 7.4): 1.3493803
• Log P: 1.3502629
• 摩尔折射率: 94.8418 cm^3
• 极化性: 34.859547 Å^3
• 极化表面积: 106.37 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: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.62
• 极化表面积: 106.37 Å^2
• 可自由旋转的化学键: 7