3-(1-methyl-1H-imidazol-2-yl)-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 845788
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-14-5-3-6-15(11-14)18-17(12-22-23-18)20(26)25-9-4-7-16(13-25)19-21-8-10-24(19)2/h3,5-6,8,10-12,16H,4,7,9,13H2,1-2H3,(H,22,23)
• InChIKey: VWPBAHSMAVDDFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.093389
• LogD (pH = 7.4): 2.744847
• Log P: 2.7757998
• 摩尔折射率: 102.357 cm^3
• 极化性: 39.3385 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.21
• LOG S: -2.78
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3