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

• ChemBase编号: 668560
• 分子式: C25H26FN5
• 平均质量: 415.5058432
• 单一同位素质量: 415.21722408
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cc(n3nccc3)ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H26FN5/c1-25(2)14-23(27-16-18-5-3-6-21(13-18)30-12-4-11-28-30)22-17-29-31(24(22)15-25)20-9-7-19(26)8-10-20/h3-13,17,23,27H,14-16H2,1-2H3
• InChIKey: UDWZKYUKWPDQEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8791504
• LogD (pH = 7.4): 3.3611577
• Log P: 4.9103594
• 摩尔折射率: 122.0954 cm^3
• 极化性: 47.34428 Å^3
• 极化表面积: 47.67 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: 4.9
• LOG S: -6.77
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5