5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 394623
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)23(12-17-14(3)21-22(7)15(17)4)19(24)18-9-8-16(26-18)10-11-20(5,6)25/h8-9,13,25H,12H2,1-7H3
• InChIKey: MDNFEKYHWWJSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9097085
• LogD (pH = 7.4): 1.9117532
• Log P: 1.9117795
• 摩尔折射率: 111.1276 cm^3
• 极化性: 37.826607 Å^3
• 极化表面积: 71.5 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: 1
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6