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

• ChemBase编号: 775851
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H21FN4O2/c22-17-5-1-3-15(9-17)14-28-20-6-2-4-16(10-20)21(27)24-12-18-11-19-13-23-7-8-26(19)25-18/h1-6,9-11,23H,7-8,12-14H2,(H,24,27)
• InChIKey: QTKQHYAORUPINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 3-[(3-fluorophenyl)methoxy]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 3-[(3-fluorobenzyl)oxy]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.391078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2027715
• LogD (pH = 7.4): 1.8710951
• Log P: 2.297696
• 摩尔折射率: 115.4756 cm^3
• 极化性: 39.417473 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6