3-[5-(1-methyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 865358
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)cn(c2c1cccc2)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H20N4O3/c1-21-12-16(15-4-2-3-5-17(15)21)19(26)22-8-9-23-14(11-22)10-13(20-23)6-7-18(24)25/h2-5,10,12H,6-9,11H2,1H3,(H,24,25)
• InChIKey: CYBFCKWKQYLCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-methyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1-methylindole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(1-methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.793694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26239213
• LogD (pH = 7.4): -1.8167739
• Log P: 1.4507185
• 摩尔折射率: 107.8223 cm^3
• 极化性: 37.36404 Å^3
• 极化表面积: 80.36 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: 1
• Log P: -0.09
• LOG S: -3.0
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4