1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 638036
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H24N6/c1-2-9-23-13-8-19-17(23)14-22-11-6-15(7-12-22)18-21-20-16-5-3-4-10-24(16)18/h3-5,8,10,13,15H,2,6-7,9,11-12,14H2,1H3
• InChIKey: WDSROKUOOCWKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(1-propylimidazol-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(1-propyl-1H-imidazol-2-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): -0.47931436
• LogD (pH = 7.4): 0.95146245
• Log P: 1.1909642
• 摩尔折射率: 97.3833 cm^3
• 极化性: 36.02216 Å^3
• 极化表面积: 51.25 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: 2.39
• LOG S: -2.6
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5