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

• ChemBase编号: 703619
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C(c1ccc(cc1)C)N(C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-6-15(7-5-14)19(22(2)3)20(27)23-10-11-24-17(13-23)12-16(21-24)8-9-18(25)26/h4-7,12,19H,8-11,13H2,1-3H3,(H,25,26)
• InChIKey: ATWXZTNSDLOQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5495927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0938833
• LogD (pH = 7.4): -1.3202808
• Log P: -1.0995113
• 摩尔折射率: 113.9967 cm^3
• 极化性: 39.43037 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.45
• LOG S: -3.14
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6