N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 590481
• 分子式: C22H22FN7O
• 平均质量: 419.4547832
• 单一同位素质量: 419.18698658
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)Cc1cn2c(ncn2)nc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C22H22FN7O/c1-22(2)8-18(28-20(31)7-14-10-24-21-25-13-27-29(21)12-14)17-11-26-30(19(17)9-22)16-5-3-15(23)4-6-16/h3-6,10-13,18H,7-9H2,1-2H3,(H,28,31)
• InChIKey: FALHUJOCZXGGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.345537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5599039
• LogD (pH = 7.4): 2.5599792
• Log P: 2.5599806
• 摩尔折射率: 126.0591 cm^3
• 极化性: 42.996094 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.91
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4