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

• ChemBase编号: 752255
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H23N5O2/c26-17-6-4-15(5-7-17)18-13-19(23-22-18)20(27)25-10-2-1-3-16(25)8-11-24-12-9-21-14-24/h4-7,9,12-14,16,26H,1-3,8,10-11H2,(H,22,23)
• InChIKey: XQWLQEJDSZWHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.0254428
• Log P: 2.1019535
• 摩尔折射率: 103.8579 cm^3
• 极化性: 40.09432 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
• Acid pKa: 9.134958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5690054

Provided by Chembridge

• Log P: 0.29
• LOG S: -2.84
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2