N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 384766
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-18(2,3)16-11-13(20-21-16)12-22(6)17(23)15-8-7-14(25-15)9-10-19(4,5)24/h7-8,11,24H,12H2,1-6H3,(H,20,21)
• InChIKey: BVHJFOFFKRHXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.523879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5341346
• LogD (pH = 7.4): 2.5346894
• Log P: 2.5346968
• 摩尔折射率: 95.1744 cm^3
• 极化性: 36.145985 Å^3
• 极化表面积: 82.36 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: 2
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6