2-[(2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 371162
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-15(2)18-12-19(25-24-18)21(28)27-10-5-6-16(13-27)20-23-9-11-26(20)14-17-7-3-4-8-22-17/h3-4,7-9,11-12,15-16H,5-6,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: QNLTWDMRMGHLRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.722374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3721858
• LogD (pH = 7.4): 2.083118
• Log P: 2.1124687
• 摩尔折射率: 108.1555 cm^3
• 极化性: 40.768745 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.15
• LOG S: -2.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5