3-[(2-fluorophenyl)formamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 790214
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H20FN5O2/c18-15-4-2-1-3-14(15)17(25)20-6-5-16(24)21-10-12-9-13-11-19-7-8-23(13)22-12/h1-4,9,19H,5-8,10-11H2,(H,20,25)(H,21,24)
• InChIKey: JBIIGAHOJBODRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• 别名: 2-fluoro-N-{3-oxo-3-[(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]propyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.230967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2323143
• LogD (pH = 7.4): -0.56398696
• Log P: -0.13737631
• 摩尔折射率: 101.9027 cm^3
• 极化性: 34.108517 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.67
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6