3-(pyridin-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

• ChemBase编号: 703449
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cnccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)CCc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(6-5-15-4-3-7-20-13-15)23-10-11-24-16(14-23)12-17(21-24)19(26)22-8-1-2-9-22/h3-4,7,12-13H,1-2,5-6,8-11,14H2
• InChIKey: JELXPNSOYYBYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• 别名: 5-(3-pyridin-3-ylpropanoyl)-2-(pyrrolidin-1-ylcarbonyl)-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): 0.3768369
• LogD (pH = 7.4): 0.46742722
• Log P: 0.46874943
• 摩尔折射率: 108.8906 cm^3
• 极化性: 36.86078 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.89
• LOG S: -1.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4