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

• ChemBase编号: 342627
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H22N6O/c26-19(18-14-17(22-23-18)15-5-9-20-10-6-15)25-12-2-1-4-16(25)7-13-24-11-3-8-21-24/h3,5-6,8-11,14,16H,1-2,4,7,12-13H2,(H,22,23)
• InChIKey: NIHLODVKAVRCJF-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)pyridine
• IUPAC传统名: 4-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• 别名: 4-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 9.306237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5013963
• LogD (pH = 7.4): 1.5051607
• Log P: 1.5105004
• 摩尔折射率: 110.772 cm^3
• 极化性: 38.591724 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5