2-methyl-3-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,8-naphthyridine

• ChemBase编号: 508193
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(nc2c(c1)cccn2)C
• Canonical SMILES: Cc1nc2ncccc2cc1c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C20H20N6/c1-12(2)18-24-20(26(25-18)17-7-9-21-11-13(17)3)16-10-15-6-5-8-22-19(15)23-14(16)4/h5-12H,1-4H3
• InChIKey: SYTVHGJGFGKAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,8-naphthyridine
• IUPAC传统名: 3-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-2-methyl-1,8-naphthyridine
• 别名: 3-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,8-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.85716
• LogD (pH = 7.4): 3.421974
• Log P: 3.8484354
• 摩尔折射率: 113.3342 cm^3
• 极化性: 39.94972 Å^3
• 极化表面积: 69.38 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: 3.12
• LOG S: -4.37
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3