1-(4-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 657626
• 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(NCc1n(ccc1)c1cnccc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cccn1c1cccnc1
• InChI: InChI=1S/C25H26FN5/c1-25(2)13-23(28-16-21-6-4-12-30(21)20-5-3-11-27-15-20)22-17-29-31(24(22)14-25)19-9-7-18(26)8-10-19/h3-12,15,17,23,28H,13-14,16H2,1-2H3
• InChIKey: YPFDDXQCKUBDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 1.5275658
• LogD (pH = 7.4): 3.4072957
• Log P: 4.4883885
• 摩尔折射率: 131.2067 cm^3
• 极化性: 47.35339 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: 4.58
• LOG S: -5.99
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5