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

• ChemBase编号: 539601
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2nnn(c2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H21N7/c1-2-6-18(7-3-1)27-15-17(21-24-27)14-25-12-9-16(10-13-25)20-23-22-19-8-4-5-11-26(19)20/h1-8,11,15-16H,9-10,12-14H2
• InChIKey: YZTFIPIGQCOOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-piperidinyl}[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): 0.24927616
• LogD (pH = 7.4): 1.7197906
• Log P: 1.919676
• 摩尔折射率: 107.1287 cm^3
• 极化性: 39.964924 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: 2.54
• LOG S: -2.98
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4