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

• ChemBase编号: 838214
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(OCCO3)cc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-16(21)13-8-12-10-18(3-4-19(12)17-13)9-11-1-2-14-15(7-11)23-6-5-22-14/h1-2,7-8H,3-6,9-10H2,(H,20,21)
• InChIKey: QBZYDROQDSVPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.1343327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3320384
• LogD (pH = 7.4): -1.7859025
• Log P: -1.32487
• 摩尔折射率: 93.8668 cm^3
• 极化性: 31.511269 Å^3

Provided by Chembridge

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.28