3-(2-hydroxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 635277
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O2/c1-22-10-4-5-13(12-22)8-9-19-18(24)16-11-15(20-21-16)14-6-2-3-7-17(14)23/h2-3,6-7,11,13,23H,4-5,8-10,12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: YIMFYVWWPNQAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.718159
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4121011
• LogD (pH = 7.4): -0.03935995
• Log P: 0.985503
• 摩尔折射率: 95.2132 cm^3
• 极化性: 37.064682 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.47
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5