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

• ChemBase编号: 795414
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H20N6O/c1-23-10-8-20-17(23)13-5-4-9-24(12-13)18(25)16-11-15(21-22-16)14-6-2-3-7-19-14/h2-3,6-8,10-11,13H,4-5,9,12H2,1H3,(H,21,22)
• InChIKey: WUJHFLUJXYDQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66795796
• LogD (pH = 7.4): 1.3042836
• Log P: 1.3505573
• 摩尔折射率: 94.6644 cm^3
• 极化性: 36.68282 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.91
• LOG S: -2.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3