3-(4-hydroxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 752656
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C16H20N4O2/c1-19-8-7-12(10-19)20(2)16(22)15-9-14(17-18-15)11-3-5-13(21)6-4-11/h3-6,9,12,21H,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: FKFNATBBTJOBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-(1-methyl-3-pyrrolidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.162346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3433644
• LogD (pH = 7.4): 0.41953227
• Log P: 0.88188803
• 摩尔折射率: 85.8255 cm^3
• 极化性: 33.371273 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -1.84
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3