5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 608420
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(Cn3nccc3)ccc1)CC2)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c24-17(14-4-1-3-13(9-14)11-22-6-2-5-19-22)21-7-8-23-15(12-21)10-16(20-23)18(25)26/h1-6,9-10H,7-8,11-12H2,(H,25,26)
• InChIKey: LYAXRJWHHCPCPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1909466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94302267
• LogD (pH = 7.4): -2.0836933
• Log P: 1.1035042
• 摩尔折射率: 116.7545 cm^3
• 极化性: 34.91855 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4