5-(propan-2-yl)-3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 544476
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3noc(c3)C(C)C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-11(2)16-8-14(22-19-20-10-21-25(16)19)18(26)24-7-5-6-15(24)13-9-17(12(3)4)27-23-13/h8-12,15H,5-7H2,1-4H3
• InChIKey: HBAPCRWYMPWUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 7-isopropyl-5-{[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.858751
• LogD (pH = 7.4): 2.8587525
• Log P: 2.8587525
• 摩尔折射率: 113.214 cm^3
• 极化性: 37.51714 Å^3
• 极化表面积: 89.42 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: 0
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4