4-(1-butyl-1H-imidazol-2-yl)-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 835333
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-3-4-13-27-16-12-24-22(27)19-10-14-28(15-11-19)23(29)21-17-20(25-26(21)2)18-8-6-5-7-9-18/h5-9,12,16-17,19H,3-4,10-11,13-15H2,1-2H3
• InChIKey: IUAIKPWQNYZICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7926002
• LogD (pH = 7.4): 3.4433875
• Log P: 3.4740472
• 摩尔折射率: 126.4369 cm^3
• 极化性: 44.86753 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.62
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6