1-benzoyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 854228
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-15-21-10-12-25(15)14-18-22-23-19(24(18)2)17-9-6-11-26(13-17)20(27)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-14H2,1-2H3
• InChIKey: UGKVSZZWKPDJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-benzoyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-benzoyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): -0.014508511
• LogD (pH = 7.4): 0.7682744
• Log P: 0.99057734
• 摩尔折射率: 105.3122 cm^3
• 极化性: 38.870167 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.19
• LOG S: -3.33
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4