4-{1-ethyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 433330
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1c(c2nc3n(c(c2)C(C)C)ncn3)n(nc1c1ccc(C(=O)N)cc1)CC
• Canonical SMILES: CCn1nc(nc1c1cc(C(C)C)n2c(n1)ncn2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H20N8O/c1-4-26-18(14-9-15(11(2)3)27-19(23-14)21-10-22-27)24-17(25-26)13-7-5-12(6-8-13)16(20)28/h5-11H,4H2,1-3H3,(H2,20,28)
• InChIKey: OLMLMVGAATULOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-(1-ethyl-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-triazol-3-yl)benzamide
• 别名: 4-[1-ethyl-5-(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.904776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9586253
• LogD (pH = 7.4): 2.9586265
• Log P: 2.9586267
• 摩尔折射率: 149.7954 cm^3
• 极化性: 39.88972 Å^3
• 极化表面积: 116.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 116.88 Å^2
• 可自由旋转的化学键: 5