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

• ChemBase编号: 615886
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC(C1)c1nnc2n1cccc2)(C)C
• InChI: InChI=1S/C19H26N6/c1-19(2,3)16-11-15(20-21-16)13-24-9-6-7-14(12-24)18-23-22-17-8-4-5-10-25(17)18/h4-5,8,10-11,14H,6-7,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: OILNPULZSGFVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.122005165
• LogD (pH = 7.4): 1.7703674
• Log P: 2.139882
• 摩尔折射率: 102.4868 cm^3
• 极化性: 37.857914 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 2.85
• LOG S: -3.09
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4