5-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-2-carboxamide

• ChemBase编号: 749690
• 分子式: C12H13ClN4O2
• 平均质量: 280.71022
• 单一同位素质量: 280.07270336
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1oc(cc1)Cl
• Canonical SMILES: Clc1ccc(o1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H13ClN4O2/c13-11-2-1-10(19-11)12(18)15-6-8-5-9-7-14-3-4-17(9)16-8/h1-2,5,14H,3-4,6-7H2,(H,15,18)
• InChIKey: QDNHCIBHYZLHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}furan-2-carboxamide
• 别名: 5-chloro-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.604491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1274288
• LogD (pH = 7.4): -0.45910603
• Log P: -0.032505773
• 摩尔折射率: 81.3802 cm^3
• 极化性: 26.576935 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.81
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 3