5-[4-(4-methoxyphenyl)butan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 334783
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nn2c(c1)CN(CC2)C(CCc1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C18H23N3O3/c1-13(3-4-14-5-7-16(24-2)8-6-14)20-9-10-21-15(12-20)11-17(19-21)18(22)23/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: XNCBQVIXFKWGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)butan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[4-(4-methoxyphenyl)butan-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[3-(4-methoxyphenyl)-1-methylpropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1305308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1263914
• LogD (pH = 7.4): -0.087338716
• Log P: 0.12584448
• 摩尔折射率: 103.1474 cm^3
• 极化性: 35.123947 Å^3
• 极化表面积: 67.59 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: 0.67
• LOG S: -2.17
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6