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

• ChemBase编号: 345989
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1nn2c(c1)nccc2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C23H24N6O2/c1-23(2)12-19(26-22(30)18-11-21-24-9-4-10-28(21)27-18)17-14-25-29(20(17)13-23)15-5-7-16(31-3)8-6-15/h4-11,14,19H,12-13H2,1-3H3,(H,26,30)
• InChIKey: KPOFYLWPKVBKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1056361
• LogD (pH = 7.4): 3.1057115
• Log P: 3.1057124
• 摩尔折射率: 128.0512 cm^3
• 极化性: 44.654694 Å^3
• 极化表面积: 86.34 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: 4.22
• LOG S: -6.44
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 3