1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 557531
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1n(cc(n1)CN1CCN(c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H20N6/c1-2-4-18(5-3-1)24-15-16(20-21-24)14-22-10-12-23(13-11-22)17-6-8-19-9-7-17/h1-9,15H,10-14H2
• InChIKey: BWPPZLAYDSQJCX-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-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64925593
• LogD (pH = 7.4): 1.371243
• Log P: 2.2216246
• 摩尔折射率: 95.1889 cm^3
• 极化性: 36.369846 Å^3
• 极化表面积: 50.08 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: 1.9
• LOG S: -2.15
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4