1-(4-methyl-1H-imidazole-5-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 597689
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-17(21-12-20-13)19(25)24-9-5-8-15(11-24)18-16(10-22-23-18)14-6-3-2-4-7-14/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: HTZAIPGYDNEIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-imidazole-5-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(5-methyl-3H-imidazole-4-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.922891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1789372
• LogD (pH = 7.4): 1.3082311
• Log P: 1.3103422
• 摩尔折射率: 97.8185 cm^3
• 极化性: 37.577354 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3