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

• ChemBase编号: 668982
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)17-13-18(23-22-17)15-8-11-24(12-9-15)20(25)19-6-5-16(27-19)7-10-21(3,4)26/h5-6,13-15,26H,8-9,11-12H2,1-4H3,(H,22,23)
• InChIKey: RAUFPHUEYGQPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4466515
• LogD (pH = 7.4): 2.4474344
• Log P: 2.447445
• 摩尔折射率: 102.9234 cm^3
• 极化性: 39.099224 Å^3
• 极化表面积: 82.36 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: 2
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5