2-(5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 403277
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(n(n1)CCO)CCN(C1CN(CC1)C)C)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1CCN(C1CCN(C1)C)C)c1ccc(o1)C
• InChI: InChI=1S/C17H27N5O2/c1-13-4-5-15(24-13)17-18-16(22(19-17)10-11-23)7-9-21(3)14-6-8-20(2)12-14/h4-5,14,23H,6-12H2,1-3H3
• InChIKey: WDCVHJUOMYCXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(3-(5-methyl-2-furyl)-5-{2-[methyl(1-methylpyrrolidin-3-yl)amino]ethyl}-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.385523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7998521
• LogD (pH = 7.4): -1.1918458
• Log P: 0.7989265
• 摩尔折射率: 116.5343 cm^3
• 极化性: 36.37661 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.07
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 7