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

• ChemBase编号: 643386
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H22ClN3O4/c1-24-14-2-3-17(15(19)9-14)26-11-13-8-16(22-21-13)18(23)20-10-12-4-6-25-7-5-12/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: AUXYYUWFQKCDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1140785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0924554
• LogD (pH = 7.4): 2.0844557
• Log P: 2.0925598
• 摩尔折射率: 98.8633 cm^3
• 极化性: 37.590828 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.97
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6