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

• ChemBase编号: 606857
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCc1cc2n(n1)CCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-18(15(2)26-21-14)13-22-9-10-24-17(12-22)11-16(20-24)5-6-19(25)23-7-3-4-8-23/h11H,3-10,12-13H2,1-2H3
• InChIKey: KHMBRCNAKHDNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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: 0
• LogD (pH = 5.5): -0.038862966
• LogD (pH = 7.4): 0.49954852
• Log P: 0.5133687
• 摩尔折射率: 111.8498 cm^3
• 极化性: 37.708405 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5