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

• ChemBase编号: 755435
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H23FN4O/c23-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)13-22(28)25-14-19-12-20-15-24-10-11-27(20)26-19/h1-9,12,21,24H,10-11,13-15H2,(H,25,28)
• InChIKey: YTEYQDJRWAPBGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.771073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48151332
• LogD (pH = 7.4): 2.149841
• Log P: 2.5764513
• 摩尔折射率: 117.6958 cm^3
• 极化性: 40.782276 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6