N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 389951
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1nc3c([nH]1)cc(cc3)F)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C24H26FN5/c1-15-4-7-17(8-5-15)30-22-12-24(2,3)11-21(18(22)13-27-30)26-14-23-28-19-9-6-16(25)10-20(19)29-23/h4-10,13,21,26H,11-12,14H2,1-3H3,(H,28,29)
• InChIKey: KVSGTVCDCHUJFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.085043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7923632
• LogD (pH = 7.4): 4.3848057
• Log P: 4.697387
• 摩尔折射率: 117.0124 cm^3
• 极化性: 46.354 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.26
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4