3-(4-methoxyphenyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 407489
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C16H19N3O3/c1-21-13-4-2-11(3-5-13)14-10-15(19-18-14)16(20)17-12-6-8-22-9-7-12/h2-5,10,12H,6-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: WOMDPYGSNPPXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-(oxan-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.456462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1082687
• LogD (pH = 7.4): 1.1046339
• Log P: 1.1083378
• 摩尔折射率: 83.3009 cm^3
• 极化性: 32.60957 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.97
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4