1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 638937
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CCc2nn3c(c2)CNCC3)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1C(=O)CCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)18-11-16(22-26-18)17-4-3-8-23(17)19(25)6-5-14-10-15-12-20-7-9-24(15)21-14/h10-11,13,17,20H,3-9,12H2,1-2H3
• InChIKey: DQVOXLQKXYPVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9324599
• LogD (pH = 7.4): 0.74136096
• Log P: 1.1798741
• 摩尔折射率: 110.1823 cm^3
• 极化性: 37.785774 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.33
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5