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

• ChemBase编号: 795312
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)c1oc(C#CC(O)(C)C)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H27N3O3/c1-16-7-5-9-21(17(16)2)28-22-10-6-8-20(19(22)15-26-28)27-24(29)23-12-11-18(31-23)13-14-25(3,4)30/h5,7,9,11-12,15,20,30H,6,8,10H2,1-4H3,(H,27,29)
• InChIKey: GHVCCFSPSVMAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -7.83
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.27

JChem

• 摩尔折射率: 119.0763 cm^3
• 极化性: 45.508663 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.468603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0213966
• LogD (pH = 7.4): 4.0214753
• Log P: 4.0214767