{5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl}methanol

• ChemBase编号: 576667
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(C(=O)N2CCN(Cc3nnc[nH]3)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C13H17N5O3/c19-8-10-1-2-11(21-10)13(20)18-5-3-17(4-6-18)7-12-14-9-15-16-12/h1-2,9,19H,3-8H2,(H,14,15,16)
• InChIKey: DVCOIZGPUULRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl}methanol
• 别名: (5-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 9.612565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9756597
• LogD (pH = 7.4): -1.9529383
• Log P: -1.9500263
• 摩尔折射率: 77.1748 cm^3
• 极化性: 28.133701 Å^3
• 极化表面积: 98.49 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: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.5
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4