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

• ChemBase编号: 490002
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12n(c(cc(n1)C(=O)NCc1nn(c3c1cc(cc3)C)C)C(C)C)ncn2
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cc(C(C)C)n3c(n1)ncn3)nn2C
• InChI: InChI=1S/C19H21N7O/c1-11(2)17-8-14(23-19-21-10-22-26(17)19)18(27)20-9-15-13-7-12(3)5-6-16(13)25(4)24-15/h5-8,10-11H,9H2,1-4H3,(H,20,27)
• InChIKey: PEJFKDVXBIMRQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.525873
• LogD (pH = 7.4): 2.5258799
• Log P: 2.52588
• 摩尔折射率: 125.716 cm^3
• 极化性: 39.07275 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.64
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4