4-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 351310
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H23N5O2/c26-17-7-5-15(6-8-17)18-14-19(23-22-18)20(27)25-12-2-1-4-16(25)9-13-24-11-3-10-21-24/h3,5-8,10-11,14,16,26H,1-2,4,9,12-13H2,(H,22,23)
• InChIKey: DQPYCUQQDJHGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.133489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4243505
• LogD (pH = 7.4): 2.4167514
• Log P: 2.4246075
• 摩尔折射率: 114.9098 cm^3
• 极化性: 40.088417 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.67
• LOG S: -1.86
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5