3-(4-methoxyphenyl)-N-[2-(oxan-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 438847
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCC1COCCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCC1CCCOC1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-6-4-14(5-7-15)16-11-17(21-20-16)18(22)19-9-8-13-3-2-10-24-12-13/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XGNRZMCTDGBZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0134385
• LogD (pH = 7.4): 2.009837
• Log P: 2.0135071
• 摩尔折射率: 92.7199 cm^3
• 极化性: 36.291393 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: 0.95
• LOG S: -2.41
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6