5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile

• ChemBase编号: 404818
• 分子式: C16H12N6
• 平均质量: 288.30668
• 单一同位素质量: 288.11234441
• SMILES: n1(c(nc(n1)C1CC1)c1cnc(C#N)cc1)c1ncccc1
• Canonical SMILES: N#Cc1ccc(cn1)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C16H12N6/c17-9-13-7-6-12(10-19-13)16-20-15(11-4-5-11)21-22(16)14-3-1-2-8-18-14/h1-3,6-8,10-11H,4-5H2
• InChIKey: HHXNYAVLCVTAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
• 别名: 5-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.002781
• LogD (pH = 7.4): 3.0028384
• Log P: 3.002839
• 摩尔折射率: 92.0683 cm^3
• 极化性: 30.883762 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.82
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3