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

• ChemBase编号: 603701
• 分子式: C24H27N7O
• 平均质量: 429.51748
• 单一同位素质量: 429.22770852
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1cn2c(ncn2)nc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C24H27N7O/c1-24(2,3)17-7-9-18(10-8-17)31-21-6-4-5-20(19(21)13-27-31)29-22(32)11-16-12-25-23-26-15-28-30(23)14-16/h7-10,12-15,20H,4-6,11H2,1-3H3,(H,29,32)
• InChIKey: DUAKNATYJJPISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(4-tert-butylphenyl)-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: 14.708705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.375187
• LogD (pH = 7.4): 3.3752677
• Log P: 3.3752687
• 摩尔折射率: 135.4849 cm^3
• 极化性: 46.915165 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.37
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5