4-[5-(1,4-dioxan-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 816684
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(nn1c1cc(ncc1)C)c1ccncc1)C1OCCOC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1OCCOC1)c1ccncc1
• InChI: InChI=1S/C17H17N5O2/c1-12-10-14(4-7-19-12)22-17(15-11-23-8-9-24-15)20-16(21-22)13-2-5-18-6-3-13/h2-7,10,15H,8-9,11H2,1H3
• InChIKey: LUBQPDWUAAODAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,4-dioxan-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[5-(1,4-dioxan-2-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[5-(1,4-dioxan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20747626
• LogD (pH = 7.4): 0.6404278
• Log P: 1.2738189
• 摩尔折射率: 98.9965 cm^3
• 极化性: 34.784393 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 3