2-methyl-4-{5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 352575
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCC(n3cnnc3)CC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C17H20N4O3/c1-17(2,23)8-5-14-3-4-15(24-14)16(22)20-9-6-13(7-10-20)21-11-18-19-12-21/h3-4,11-13,23H,6-7,9-10H2,1-2H3
• InChIKey: RCHBLWSNQMBESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]carbonyl}-2-furyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39049292
• LogD (pH = 7.4): -0.3902348
• Log P: -0.39023122
• 摩尔折射率: 88.2917 cm^3
• 极化性: 32.83326 Å^3
• 极化表面积: 84.39 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4