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

• ChemBase编号: 790343
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1oc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H26N4O2/c1-15-4-6-18(25-15)14-21-10-11-23-17(13-21)12-16(20-23)5-7-19(24)22-8-2-3-9-22/h4,6,12H,2-3,5,7-11,13-14H2,1H3
• InChIKey: FHTOXYRDQOTNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-methylfuran-2-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-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(5-methyl-2-furyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38787934
• LogD (pH = 7.4): 1.0568815
• Log P: 1.0776998
• 摩尔折射率: 108.2072 cm^3
• 极化性: 36.815388 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.55
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5