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

• ChemBase编号: 588474
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-2-24-12-9-21-18(24)14-6-10-25(11-7-14)19(26)17-13-16(22-23-17)15-5-3-4-8-20-15/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: ZADFXQFUHMOOTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86873424
• LogD (pH = 7.4): 1.5051888
• Log P: 1.5514579
• 摩尔折射率: 99.567 cm^3
• 极化性: 38.524338 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4