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

• ChemBase编号: 640779
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-3-2-4-14(9-13)11-19-7-8-20-16(12-19)10-15(18-20)5-6-17(21)22/h2-4,9-10H,5-8,11-12H2,1H3,(H,21,22)
• InChIKey: MBPQZQZGGKMBFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8086462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36588338
• LogD (pH = 7.4): -0.7077061
• Log P: -0.37588292
• 摩尔折射率: 96.5512 cm^3
• 极化性: 32.60595 Å^3
• 极化表面积: 58.36 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: 1.29
• LOG S: -4.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5