N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 622516
• 分子式: C14H17ClN4OS
• 平均质量: 324.82898
• 单一同位素质量: 324.08115986
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H17ClN4OS/c1-10(20)16-7-11-6-12-8-18(4-5-19(12)17-11)9-13-2-3-14(15)21-13/h2-3,6H,4-5,7-9H2,1H3,(H,16,20)
• InChIKey: MPHALDJGHSLYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(5-chloro-2-thienyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.871904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2670265
• LogD (pH = 7.4): 1.5200591
• Log P: 1.5244609
• 摩尔折射率: 94.2748 cm^3
• 极化性: 32.173576 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4