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

• ChemBase编号: 511601
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-12-8-14(26-21-12)10-22(2)18(23)15-9-13(19-20-15)11-25-17-7-5-4-6-16(17)24-3/h4-9H,10-11H2,1-3H3,(H,19,20)
• InChIKey: MELZJIIEIGVHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4307773
• LogD (pH = 7.4): 1.4299105
• Log P: 1.4307941
• 摩尔折射率: 96.1853 cm^3
• 极化性: 35.69031 Å^3
• 极化表面积: 93.48 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7