1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 646444
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H23N5O/c1-13-4-3-5-16(10-13)17-11-23-24-19(17)15-6-8-25(9-7-15)20(26)18-14(2)21-12-22-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QNJSSYCXEBMOCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.923781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6506975
• LogD (pH = 7.4): 1.7800941
• Log P: 1.7822069
• 摩尔折射率: 102.9585 cm^3
• 极化性: 39.342545 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: 2.52
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3