1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 655243
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(n(nc1C1CCOCC1)CC1OCCOC1)C1(CC1)C
• Canonical SMILES: CC1(CC1)c1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-16(4-5-16)15-17-14(12-2-6-20-7-3-12)18-19(15)10-13-11-21-8-9-22-13/h12-13H,2-11H2,1H3
• InChIKey: HHIRMEKWINOZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6513435
• LogD (pH = 7.4): 1.6515728
• Log P: 1.6515758
• 摩尔折射率: 93.6397 cm^3
• 极化性: 31.73411 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.8
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4