3-{4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 385166
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1nc(cn1CCC(=O)N1CCCC1)CC(c1oc(cc1)C)C
• Canonical SMILES: O=C(N1CCCC1)CCn1nnc(c1)CC(c1ccc(o1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(16-6-5-14(2)23-16)11-15-12-21(19-18-15)10-7-17(22)20-8-3-4-9-20/h5-6,12-13H,3-4,7-11H2,1-2H3
• InChIKey: LYENVBUWXNILPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{4-[2-(5-methylfuran-2-yl)propyl]-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[2-(5-methyl-2-furyl)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6605805
• LogD (pH = 7.4): 1.660585
• Log P: 1.660585
• 摩尔折射率: 99.3396 cm^3
• 极化性: 33.24817 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.49
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6