5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 842328
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(=C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC(=C)C
• InChI: InChI=1S/C16H18ClN3O3/c1-10(2)8-18-16(21)14-6-11(19-20-14)9-23-15-5-4-12(22-3)7-13(15)17/h4-7H,1,8-9H2,2-3H3,(H,18,21)(H,19,20)
• InChIKey: HJFZYCQZEVNFQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6452785
• LogD (pH = 7.4): 2.6371856
• Log P: 2.645384
• 摩尔折射率: 89.0145 cm^3
• 极化性: 33.665936 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.14
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6