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

• ChemBase编号: 624284
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(nn2c(c1)CN(Cc1oc3c(c1)cccc3)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H15N3O3/c20-16(21)14-8-12-9-18(5-6-19(12)17-14)10-13-7-11-3-1-2-4-15(11)22-13/h1-4,7-8H,5-6,9-10H2,(H,20,21)
• InChIKey: JWFBFBYNSNYTSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9092946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7001876
• LogD (pH = 7.4): -1.4027432
• Log P: -0.6620394
• 摩尔折射率: 91.628 cm^3
• 极化性: 31.524412 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3