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

• ChemBase编号: 483486
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c(occ1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccoc1C
• InChI: InChI=1S/C22H25N3O3/c1-14-17(9-10-28-14)21(26)24-19-11-22(2,3)12-20-18(19)13-23-25(20)15-5-7-16(27-4)8-6-15/h5-10,13,19H,11-12H2,1-4H3,(H,24,26)
• InChIKey: VKKQFVMXHJSPGG-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]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methylfuran-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.474406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3798661
• LogD (pH = 7.4): 3.3799412
• Log P: 3.3799422
• 摩尔折射率: 108.3707 cm^3
• 极化性: 41.2177 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: 4.24
• LOG S: -5.95
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3