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

• ChemBase编号: 742428
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)C1OCCOC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1COCCO1)C1CC1
• InChI: InChI=1S/C15H18N4O2/c1-10-8-12(4-5-16-10)19-15(13-9-20-6-7-21-13)17-14(18-19)11-2-3-11/h4-5,8,11,13H,2-3,6-7,9H2,1H3
• InChIKey: IOJXZQPLINVYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.102255866
• LogD (pH = 7.4): 0.7356023
• Log P: 1.3794435
• 摩尔折射率: 77.7659 cm^3
• 极化性: 30.132812 Å^3
• 极化表面积: 62.06 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: 0.54
• LOG S: -1.75
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3