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

• ChemBase编号: 460270
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)Cc1cnccc1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-19(23-8-1-2-9-23)6-5-17-13-18-15-24(10-11-25(18)22-17)20(27)12-16-4-3-7-21-14-16/h3-4,7,13-14H,1-2,5-6,8-12,15H2
• InChIKey: YUFAJTDWUWZQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(pyridin-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(3-pyridinylacetyl)-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): -0.14410125
• LogD (pH = 7.4): -0.06416701
• Log P: -0.06301955
• 摩尔折射率: 112.8902 cm^3
• 极化性: 38.897648 Å^3
• 极化表面积: 71.33 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: -0.33
• LOG S: -1.61
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5