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

• ChemBase编号: 533504
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H24ClN3O4/c1-19(2)10-12(6-7-27-19)21-18(24)16-8-13(22-23-16)11-26-17-5-4-14(25-3)9-15(17)20/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: HIXXOLGPQILRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.109889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3290052
• LogD (pH = 7.4): 2.320929
• Log P: 2.3291106
• 摩尔折射率: 103.1023 cm^3
• 极化性: 39.4209 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: 2.83
• LOG S: -5.38
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5