3-{2-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase编号: 501040
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2noc(c2)C(C)C)C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCn2c(C1c1cccnc1)ccc2)C
• InChI: InChI=1S/C19H20N4O2/c1-13(2)17-11-15(21-25-17)19(24)23-10-9-22-8-4-6-16(22)18(23)14-5-3-7-20-12-14/h3-8,11-13,18H,9-10H2,1-2H3
• InChIKey: VXOCHWSWYINCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC传统名: 3-[2-(5-isopropyl-1,2-oxazole-3-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(5-isopropylisoxazol-3-yl)carbonyl]-1-pyridin-3-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3889244
• LogD (pH = 7.4): 2.450902
• Log P: 2.4517677
• 摩尔折射率: 94.4476 cm^3
• 极化性: 35.394966 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.85
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3