5-[(dimethylamino)methyl]-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide

• ChemBase编号: 488801
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1oc(cc1)CN(C)C)(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)C
• InChI: InChI=1S/C23H27FN4O2/c1-23(2)11-19(26-22(29)21-9-8-17(30-21)14-27(3)4)18-13-25-28(20(18)12-23)16-7-5-6-15(24)10-16/h5-10,13,19H,11-12,14H2,1-4H3,(H,26,29)
• InChIKey: ZBFAJUJQEWFGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2073054
• LogD (pH = 7.4): 2.8699963
• Log P: 3.2621531
• 摩尔折射率: 115.2719 cm^3
• 极化性: 43.649208 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 4.02
• LOG S: -5.85
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4