1-[4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 456422
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2ccc(C(=O)C)cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccc(cc1)C(=O)C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-16(28)18-7-5-17(6-8-18)12-26-10-3-4-19(13-26)21-24-23-20(25(21)2)14-27-11-9-22-15-27/h5-9,11,15,19H,3-4,10,12-14H2,1-2H3
• InChIKey: YCXYWIBXKZMUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9269484
• LogD (pH = 7.4): 0.3008144
• Log P: 1.0685644
• 摩尔折射率: 110.9452 cm^3
• 极化性: 41.287712 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.75
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6