3-{5-[1-(oxan-4-yl)piperidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 625249
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1CCN(CC1)C1CCOCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O4/c25-19(26)2-1-16-13-18-14-23(9-10-24(18)21-16)20(27)15-3-7-22(8-4-15)17-5-11-28-12-6-17/h13,15,17H,1-12,14H2,(H,25,26)
• InChIKey: IPBDHMOBOXPKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(oxan-4-yl)piperidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[1-(oxan-4-yl)piperidine-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-(5-{[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.549673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.012803
• LogD (pH = 7.4): -3.0110757
• Log P: -3.00978
• 摩尔折射率: 115.3704 cm^3
• 极化性: 40.247795 Å^3
• 极化表面积: 87.9 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.18
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5