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

• ChemBase编号: 707367
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12n(c(cc(n1)C(=O)NCc1c3[nH]c(c(c3cc(c1)C)C)C)C(C)C)ncn2
• Canonical SMILES: Cc1cc(CNC(=O)c2nc3ncnn3c(c2)C(C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H24N6O/c1-11(2)18-8-17(26-21-23-10-24-27(18)21)20(28)22-9-15-6-12(3)7-16-13(4)14(5)25-19(15)16/h6-8,10-11,25H,9H2,1-5H3,(H,22,28)
• InChIKey: XKZRIQZJAHQBPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8094144
• LogD (pH = 7.4): 3.8094149
• Log P: 3.809415
• 摩尔折射率: 122.2845 cm^3
• 极化性: 41.72569 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.7
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4