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

• ChemBase编号: 734759
• 分子式: C18H23ClN6
• 平均质量: 358.86842
• 单一同位素质量: 358.16727245
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)c1nnc2n1cccc2)Cl)C
• InChI: InChI=1S/C18H23ClN6/c1-3-15-14(17(19)23(2)22-15)12-24-10-7-13(8-11-24)18-21-20-16-6-4-5-9-25(16)18/h4-6,9,13H,3,7-8,10-12H2,1-2H3
• InChIKey: FBRWCFVPUXBCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5387713
• LogD (pH = 7.4): 1.1860574
• Log P: 1.7120829
• 摩尔折射率: 113.8599 cm^3
• 极化性: 37.850487 Å^3
• 极化表面积: 51.25 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: 2.8
• LOG S: -3.2
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4