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

• ChemBase编号: 434590
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: n1(c(nc(n1)C(C)C)c1cc(n2cnnc2)ncc1)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)c1ccnc(c1)n1cnnc1)c1ccncc1C)C
• InChI: InChI=1S/C18H18N8/c1-12(2)17-23-18(26(24-17)15-5-6-19-9-13(15)3)14-4-7-20-16(8-14)25-10-21-22-11-25/h4-12H,1-3H3
• InChIKey: GOLTZAHYUIDGRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3297591
• LogD (pH = 7.4): 1.8904359
• Log P: 2.322184
• 摩尔折射率: 121.7267 cm^3
• 极化性: 37.739803 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4