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

• ChemBase编号: 455546
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)26-11-9-22-19(26)16-4-3-10-25(13-16)20(27)18-12-17(23-24-18)15-5-7-21-8-6-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,23,24)
• InChIKey: VRTNOEWEZVJYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-{5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 4-(5-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.309922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0740422
• LogD (pH = 7.4): 1.7053808
• Log P: 1.73809
• 摩尔折射率: 104.2038 cm^3
• 极化性: 40.357616 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: -0.07
• LOG S: -3.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4