1-(3-fluorophenyl)-6,6-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 620129
• 分子式: C25H26FN5
• 平均质量: 415.5058432
• 单一同位素质量: 415.21722408
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1c(n[nH]c1)c1ccccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H26FN5/c1-25(2)12-22(27-14-18-15-28-30-24(18)17-7-4-3-5-8-17)21-16-29-31(23(21)13-25)20-10-6-9-19(26)11-20/h3-11,15-16,22,27H,12-14H2,1-2H3,(H,28,30)
• InChIKey: UMBWRQCXTWLTDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.221808
• LogD (pH = 7.4): 3.8083673
• Log P: 5.161801
• 摩尔折射率: 122.1853 cm^3
• 极化性: 48.041237 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.74
• LOG S: -5.91
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5