1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 497595
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H21N7/c1-2-23-15(17-12-18-23)11-21-8-5-6-13(10-21)16-20-19-14-7-3-4-9-22(14)16/h3-4,7,9,12-13H,2,5-6,8,10-11H2,1H3
• InChIKey: MXJZOVBLVVPWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0887995
• LogD (pH = 7.4): 0.30277967
• Log P: 0.46048373
• 摩尔折射率: 102.9313 cm^3
• 极化性: 33.300026 Å^3
• 极化表面积: 64.14 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.82
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4