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

• ChemBase编号: 773060
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H24N6O/c1-14-4-3-5-16(10-14)19-17(12-21-24-19)20(27)26-8-6-15(7-9-26)11-18-23-22-13-25(18)2/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,21,24)
• InChIKey: COQAUKQOXPZCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.813185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8470716
• LogD (pH = 7.4): 1.8478634
• Log P: 1.8480421
• 摩尔折射率: 107.3023 cm^3
• 极化性: 40.21924 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4