5-(2-chloro-4-methoxyphenoxymethyl)-N-cyclobutyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 550644
• 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)NC1CCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C16H18ClN3O3/c1-22-12-5-6-15(13(17)8-12)23-9-11-7-14(20-19-11)16(21)18-10-3-2-4-10/h5-8,10H,2-4,9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: VJMDWNMPBRJYNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1100645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5808008
• LogD (pH = 7.4): 2.5727277
• Log P: 2.5809062
• 摩尔折射率: 87.382 cm^3
• 极化性: 33.19872 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -5.16
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5