5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 749309
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H23N3O3/c1-19(2,24)11-9-13-7-8-17(25-13)18(23)20-12-10-16-14-5-3-4-6-15(14)21-22-16/h7-8,24H,3-6,10,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: ZBKXHESCBRLSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.468574
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7653632
• LogD (pH = 7.4): 1.7662325
• Log P: 1.766244
• 摩尔折射率: 93.9076 cm^3
• 极化性: 35.35268 Å^3
• 极化表面积: 91.15 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: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6