4-[5-(5-butylpyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine

• ChemBase编号: 455217
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncc(cc1)CCCC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c1-2-3-4-16-5-6-18(22-14-16)20(27)25-7-8-26-17(15-25)13-19(23-26)21(28)24-9-11-29-12-10-24/h5-6,13-14H,2-4,7-12,15H2,1H3
• InChIKey: HZYFSWRSCVCLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-butylpyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-butylpyridine-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 5-[(5-butylpyridin-2-yl)carbonyl]-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6526585
• LogD (pH = 7.4): 1.6526947
• Log P: 1.6526952
• 摩尔折射率: 120.2439 cm^3
• 极化性: 40.97032 Å^3
• 极化表面积: 80.56 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: 1.26
• LOG S: -3.17
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5