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

• ChemBase编号: 329905
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1oc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C22H25N3O4/c1-22(2)11-17(24-21(26)19-9-10-20(28-4)29-19)16-13-23-25(18(16)12-22)14-5-7-15(27-3)8-6-14/h5-10,13,17H,11-12H2,1-4H3,(H,24,26)
• InChIKey: VMZAGWADNQVGHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.031926
• LogD (pH = 7.4): 3.0320005
• Log P: 3.0320017
• 摩尔折射率: 108.815 cm^3
• 极化性: 41.986668 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.21
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3