2-(1H-1,3-benzodiazol-1-yl)-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 759510
• 分子式: C24H24FN5O
• 平均质量: 417.4786632
• 单一同位素质量: 417.19648863
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)Cn1cnc2c1cccc2)(C)C
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O/c1-24(2)11-20(28-23(31)14-29-15-26-19-5-3-4-6-21(19)29)18-13-27-30(22(18)12-24)17-9-7-16(25)8-10-17/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,28,31)
• InChIKey: RGMBTKUDFNADLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.138264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3953588
• LogD (pH = 7.4): 3.6654272
• Log P: 3.6708431
• 摩尔折射率: 117.0964 cm^3
• 极化性: 46.091705 Å^3
• 极化表面积: 64.74 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: 4.55
• LOG S: -6.88
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4