4-[(2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 464049
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)18-13-19(25-24-18)21(28)26-10-5-17(6-11-26)20-23-9-12-27(20)14-16-3-7-22-8-4-16/h3-4,7-9,12-13,15,17H,5-6,10-11,14H2,1-2H3,(H,24,25)
• InChIKey: DRHWHVMHLIIYGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.723013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94528437
• LogD (pH = 7.4): 1.839791
• Log P: 1.8750893
• 摩尔折射率: 108.8317 cm^3
• 极化性: 40.766354 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: 0.1
• LOG S: -2.06
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5