5,7-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 610178
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)Nc1nn(c2c1c(OC(C)C)ccc2)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1nnc3n1c(C)cc(n3)C)nn2C)C
• InChI: InChI=1S/C19H21N7O2/c1-10(2)28-14-8-6-7-13-15(14)16(24-25(13)5)21-18(27)17-22-23-19-20-11(3)9-12(4)26(17)19/h6-10H,1-5H3,(H,21,24,27)
• InChIKey: CGGPLAJANIGARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.150348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3041078
• LogD (pH = 7.4): 1.3040383
• Log P: 1.3041116
• 摩尔折射率: 120.9329 cm^3
• 极化性: 39.97067 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.52
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4