N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethylfuran-2-carboxamide

• ChemBase编号: 389506
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c(cc(o1)C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1oc(cc1C)C
• InChI: InChI=1S/C23H27N3O3/c1-14-10-15(2)29-21(14)22(27)25-19-11-23(3,4)12-20-18(19)13-24-26(20)16-6-8-17(28-5)9-7-16/h6-10,13,19H,11-12H2,1-5H3,(H,25,27)
• InChIKey: KGFILULTHGGJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3,5-dimethylfuran-2-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.912696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8132887
• LogD (pH = 7.4): 3.8133638
• Log P: 3.8133647
• 摩尔折射率: 113.2894 cm^3
• 极化性: 42.98337 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.87
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3