1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 462546
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(c3n(cnn3)C)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C20H24N6O/c1-14-11-15(2)26(23-14)18-8-6-16(7-9-18)20(27)25-10-4-5-17(12-25)19-22-21-13-24(19)3/h6-9,11,13,17H,4-5,10,12H2,1-3H3
• InChIKey: BLKIIPABRYDDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3799443
• LogD (pH = 7.4): 1.3813984
• Log P: 1.381417
• 摩尔折射率: 107.1833 cm^3
• 极化性: 39.530148 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.68
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3