4-(5-methylfuran-2-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 785125
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nnn(c1)CCN1CC(CC1)c1ccccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nnn(c1)CCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-15-7-8-19(24-15)18-14-23(21-20-18)12-11-22-10-9-17(13-22)16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3
• InChIKey: FIHUEWCQWASXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylfuran-2-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-methylfuran-2-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,3-triazole
• 别名: 4-(5-methyl-2-furyl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-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): -0.056313507
• LogD (pH = 7.4): 1.4276471
• Log P: 3.2363324
• 摩尔折射率: 105.7499 cm^3
• 极化性: 37.15414 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.4
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5