5-[3-(furan-2-amido)-2-methylbenzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 570667
• 分子式: C20H18N4O5
• 平均质量: 394.38072
• 单一同位素质量: 394.1277197
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(NC(=O)c3occc3)ccc1)C)CC2)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ccco1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H18N4O5/c1-12-14(4-2-5-15(12)21-18(25)17-6-3-9-29-17)19(26)23-7-8-24-13(11-23)10-16(22-24)20(27)28/h2-6,9-10H,7-8,11H2,1H3,(H,21,25)(H,27,28)
• InChIKey: RAELXFWQCFFUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(furan-2-amido)-2-methylbenzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[3-(furan-2-amido)-2-methylbenzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[3-(2-furoylamino)-2-methylbenzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1645296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4296959
• LogD (pH = 7.4): -1.5705806
• Log P: 1.8810337
• 摩尔折射率: 116.2041 cm^3
• 极化性: 38.06309 Å^3
• 极化表面积: 117.67 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: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.17
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 4