5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(oxolan-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 698220
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(C(=O)N(C2CCOC2)C)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C17H20ClN3O4/c1-21(12-5-6-24-10-12)17(22)15-7-11(19-20-15)9-25-16-4-3-13(23-2)8-14(16)18/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: AQBVYHATCMJKFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.795663
• LogD (pH = 7.4): 1.7947943
• Log P: 1.7956753
• 摩尔折射率: 94.0766 cm^3
• 极化性: 35.762115 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5