3-{5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 320968
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H25N5O3/c25-18(7-6-17-15-3-1-2-4-16(15)20-21-17)23-9-10-24-14(12-23)11-13(22-24)5-8-19(26)27/h11H,1-10,12H2,(H,20,21)(H,26,27)
• InChIKey: XMOANCSNRVZVJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.854036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7154275
• LogD (pH = 7.4): -2.295611
• Log P: 0.81482834
• 摩尔折射率: 111.2688 cm^3
• 极化性: 37.643448 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6