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

• ChemBase编号: 333790
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: n1(c(nc(n1)C(C)C)c1cnc(C#N)cc1)c1c(cncc1)C
• Canonical SMILES: N#Cc1ccc(cn1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C17H16N6/c1-11(2)16-21-17(13-4-5-14(8-18)20-10-13)23(22-16)15-6-7-19-9-12(15)3/h4-7,9-11H,1-3H3
• InChIKey: LKJUHPMZLUHQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
• 别名: 5-[3-isopropyl-1-(3-methylpyridin-4-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): 2.3553925
• LogD (pH = 7.4): 2.9198055
• Log P: 3.3467052
• 摩尔折射率: 98.5982 cm^3
• 极化性: 34.049587 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: 2.45
• LOG S: -3.78
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3