2-{5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 610807
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1(c(nc(n1)C(C)C)C(Cn1nc(nc1C)C)C)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)C)CC(c1nc(nn1c1ccccn1)C(C)C)C
• InChI: InChI=1S/C17H23N7/c1-11(2)16-20-17(24(22-16)15-8-6-7-9-18-15)12(3)10-23-14(5)19-13(4)21-23/h6-9,11-12H,10H2,1-5H3
• InChIKey: WSKDGBQZPOJCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-3-isopropyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.458495
• LogD (pH = 7.4): 3.459533
• Log P: 3.4595463
• 摩尔折射率: 105.9323 cm^3
• 极化性: 34.81773 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.2
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5