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

• ChemBase编号: 377920
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-20-8-6-19(7-9-20)21-16-22(26-25-21)23(29)24-12-15-27-13-10-18(11-14-27)17-4-2-1-3-5-17/h1-9,16,18,28H,10-15H2,(H,24,29)(H,25,26)
• InChIKey: PURHTUAXEUJMLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.176034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7581376
• LogD (pH = 7.4): 2.5211291
• Log P: 2.988729
• 摩尔折射率: 115.1478 cm^3
• 极化性: 44.747936 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.52
• LOG S: -2.77
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6