1-ethyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 855561
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(CC1)CC)c1c[nH]nc1
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H24N6/c1-2-21-6-3-13(4-7-21)22-8-5-14-15(11-22)20-16(19-14)12-9-17-18-10-12/h9-10,13H,2-8,11H2,1H3,(H,17,18)(H,19,20)
• InChIKey: WCLJJEYOSFVAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 1-ethyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• 别名: 5-(1-ethylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.578554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.55032
• LogD (pH = 7.4): -1.5879349
• Log P: 0.32140094
• 摩尔折射率: 99.3195 cm^3
• 极化性: 34.15477 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.56
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3