N-(2,2-dimethyloxan-4-yl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 791957
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-19(2)11-13(7-8-26-19)20-18(23)17-9-14(21-22-17)12-25-16-6-4-5-15(10-16)24-3/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: ZBCCSZVTQHJYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.109914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7249607
• LogD (pH = 7.4): 1.7168847
• Log P: 1.725066
• 摩尔折射率: 98.2975 cm^3
• 极化性: 37.488995 Å^3
• 极化表面积: 85.47 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: 2
• Log P: 2.27
• LOG S: -4.88
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5