2-[({5-[1-(furan-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 365519
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cocc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C17H25N5O3/c1-20(8-9-23)11-15-18-19-16(21(15)2)13-3-6-22(7-4-13)17(24)14-5-10-25-12-14/h5,10,12-13,23H,3-4,6-9,11H2,1-2H3
• InChIKey: TUYFREGVKQXJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(furan-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(furan-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(3-furoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.601052
• LogD (pH = 7.4): -0.7607114
• Log P: -0.7265338
• 摩尔折射率: 95.9098 cm^3
• 极化性: 35.369648 Å^3
• 极化表面积: 87.63 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6