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

• ChemBase编号: 695612
• 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(NCc1n(c3ncccc3)ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccn1c1ccccn1
• InChI: InChI=1S/C25H26FN5/c1-25(2)14-22(28-16-20-9-6-12-30(20)24-10-3-4-11-27-24)21-17-29-31(23(21)15-25)19-8-5-7-18(26)13-19/h3-13,17,22,28H,14-16H2,1-2H3
• InChIKey: PDDJSBCMBAVEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-{[1-(2-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): 2.3271449
• LogD (pH = 7.4): 4.021012
• Log P: 5.0828457
• 摩尔折射率: 131.5202 cm^3
• 极化性: 46.671204 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.2
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5