3-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 740634
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-6-17(13-15)26-11-9-16(10-12-26)23-22(28)20-14-19(24-25-20)18-7-2-3-8-21(18)27/h2-8,13-14,16,27H,9-12H2,1H3,(H,23,28)(H,24,25)
• InChIKey: XVUQSIGAACELGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[1-(3-methylphenyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.815132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.146797
• LogD (pH = 7.4): 3.4113295
• Log P: 3.4326053
• 摩尔折射率: 111.3339 cm^3
• 极化性: 42.518253 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 1.79
• LOG S: -2.89
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4