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

• ChemBase编号: 413031
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: n1(c2c(C(NC(=O)c3oc(C#CC(O)(C)C)cc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H29N3O3/c1-17-8-6-7-9-21(17)29-22-15-25(2,3)14-20(19(22)16-27-29)28-24(30)23-11-10-18(32-23)12-13-26(4,5)31/h6-11,16,20,31H,14-15H2,1-5H3,(H,28,30)
• InChIKey: GMTVNNMWFBBJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-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-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-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

JChem

• Acid pKa: 13.4682455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.095046
• LogD (pH = 7.4): 4.0951204
• Log P: 4.095122
• 摩尔折射率: 123.0588 cm^3
• 极化性: 47.42711 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -8.11
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5