4-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)benzoic acid

• ChemBase编号: 679593
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c25-19(21-16-5-6-16)8-7-17-11-18-13-23(9-10-24(18)22-17)12-14-1-3-15(4-2-14)20(26)27/h1-4,11,16H,5-10,12-13H2,(H,21,25)(H,26,27)
• InChIKey: ZGXUFNVQXWVISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)benzoic acid
• IUPAC传统名: 4-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)benzoic acid
• 别名: 4-{[2-[3-(cyclopropylamino)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.009592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2729073
• LogD (pH = 7.4): -1.6323507
• Log P: -1.2835305
• 摩尔折射率: 112.6963 cm^3
• 极化性: 38.67783 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7