5-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-2-carboxamide

• ChemBase编号: 532280
• 分子式: C18H13ClN4O2
• 平均质量: 352.77442
• 单一同位素质量: 352.07270336
• SMILES: c12n(ncc1CNC(=O)c1oc(c3c(Cl)cccc3)cc1)cccn2
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H13ClN4O2/c19-14-5-2-1-4-13(14)15-6-7-16(25-15)18(24)21-10-12-11-22-23-9-3-8-20-17(12)23/h1-9,11H,10H2,(H,21,24)
• InChIKey: YFFDFFOHFSUBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.2545185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6832612
• LogD (pH = 7.4): 2.6832795
• Log P: 2.68328
• 摩尔折射率: 104.5707 cm^3
• 极化性: 36.361477 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.06
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4