5-[2-(1-methylcyclopropyl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 601278
• 分子式: C12H19N3O
• 平均质量: 221.29876
• 单一同位素质量: 221.15281224
• SMILES: n1c(n[nH]c1CCC1(CC1)C)C1COCC1
• Canonical SMILES: CC1(CC1)CCc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C12H19N3O/c1-12(5-6-12)4-2-10-13-11(15-14-10)9-3-7-16-8-9/h9H,2-8H2,1H3,(H,13,14,15)
• InChIKey: NHKVTJCHDQSJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methylcyclopropyl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(1-methylcyclopropyl)ethyl]-5-(oxolan-3-yl)-2H-1,2,4-triazole
• 别名: 5-[2-(1-methylcyclopropyl)ethyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.7771435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.075064
• LogD (pH = 7.4): 2.0738788
• Log P: 2.0756533
• 摩尔折射率: 63.0307 cm^3
• 极化性: 23.753492 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4