2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 543540
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1n(cc(n1)CN1CCN(c2c(C#N)cccn2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7/c20-13-16-5-4-8-21-19(16)25-11-9-24(10-12-25)14-17-15-26(23-22-17)18-6-2-1-3-7-18/h1-8,15H,9-12,14H2
• InChIKey: OHHKDNLYJZRFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3198683
• LogD (pH = 7.4): 2.665392
• Log P: 2.6721783
• 摩尔折射率: 101.224 cm^3
• 极化性: 38.199543 Å^3
• 极化表面积: 73.87 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: 1.94
• LOG S: -2.63
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4