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

• ChemBase编号: 864401
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1(nc(nc1CCCn1nc(cc1C)C)C(C)C)c1ncccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C18H24N6/c1-13(2)18-20-17(24(22-18)16-8-5-6-10-19-16)9-7-11-23-15(4)12-14(3)21-23/h5-6,8,10,12-13H,7,9,11H2,1-4H3
• InChIKey: HGTAAJALWYPPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4690242
• LogD (pH = 7.4): 3.472217
• Log P: 3.4722579
• 摩尔折射率: 107.6148 cm^3
• 极化性: 35.691418 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6