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

• ChemBase编号: 468711
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c12c(C(NC(=O)CCn3cnc4c3cccc4)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCn1cnc2c1cccc2
• InChI: InChI=1S/C25H26FN5O/c1-25(2)13-21(19-15-28-31(23(19)14-25)18-7-5-6-17(26)12-18)29-24(32)10-11-30-16-27-20-8-3-4-9-22(20)30/h3-9,12,15-16,21H,10-11,13-14H2,1-2H3,(H,29,32)
• InChIKey: DTQSHHHHLQGPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6036494
• LogD (pH = 7.4): 3.9015436
• Log P: 3.907856
• 摩尔折射率: 121.7958 cm^3
• 极化性: 47.93759 Å^3
• 极化表面积: 64.74 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: 4.78
• LOG S: -7.26
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5