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

• ChemBase编号: 399504
• 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)c1c(NCCC)cccc1)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCCNc1ccccc1C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c1-2-7-22-18-6-4-3-5-17(18)20(27)25-8-9-26-16(15-25)14-19(23-26)21(28)24-10-12-29-13-11-24/h3-6,14,22H,2,7-13,15H2,1H3
• InChIKey: NEPXBLOMVSXUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-N-propylaniline
• IUPAC传统名: 2-[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-N-propylaniline
• 别名: (2-{[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}phenyl)propylamine

理论计算性质

JChem

• Acid pKa: 19.552507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6379566
• LogD (pH = 7.4): 1.6394789
• Log P: 1.6394984
• 摩尔折射率: 123.395 cm^3
• 极化性: 41.23051 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.38
• LOG S: -3.28
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5