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

• ChemBase编号: 545417
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(n(nc1)c1ncccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-16-18(14-23-26(16)19-7-2-4-9-22-19)20(27)25-11-5-3-6-17(25)8-12-24-13-10-21-15-24/h2,4,7,9-10,13-15,17H,3,5-6,8,11-12H2,1H3
• InChIKey: XAMZWBBBXMTPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-5-methyl-1H-pyrazol-1-yl)pyridine
• IUPAC传统名: 2-(4-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-5-methylpyrazol-1-yl)pyridine
• 别名: 2-[4-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-5-methyl-1H-pyrazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2775464
• LogD (pH = 7.4): 1.7417675
• Log P: 1.810423
• 摩尔折射率: 105.2159 cm^3
• 极化性: 39.01624 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.77
• LOG S: -3.37
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5