N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 829506
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1nn2c(c1)nccc2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C23H24N6O/c1-15-5-7-16(8-6-15)29-20-13-23(2,3)12-19(17(20)14-25-29)26-22(30)18-11-21-24-9-4-10-28(21)27-18/h4-11,14,19H,12-13H2,1-3H3,(H,26,30)
• InChIKey: JNUHFLHKPZJNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.47
• LOG S: -7.15
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 126.6292 cm^3
• 极化性: 43.89867 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.898439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7767289
• LogD (pH = 7.4): 3.776804
• Log P: 3.7768052