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

• ChemBase编号: 519753
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C(C)(C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(C)(C)C)Cn1ccnc1C
• InChI: InChI=1S/C19H30N6O/c1-6-25-16(13-24-12-9-20-14(24)2)21-22-17(25)15-7-10-23(11-8-15)18(26)19(3,4)5/h9,12,15H,6-8,10-11,13H2,1-5H3
• InChIKey: NPZJRMNOGRJPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-4-{4-ethyl-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): 0.13175683
• LogD (pH = 7.4): 0.9145374
• Log P: 1.1368399
• 摩尔折射率: 103.2467 cm^3
• 极化性: 38.704475 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5