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

• ChemBase编号: 469362
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H23ClN4O/c23-21-9-5-4-8-19(21)20(16-6-2-1-3-7-16)13-22(28)25-14-17-12-18-15-24-10-11-27(18)26-17/h1-9,12,20,24H,10-11,13-15H2,(H,25,28)
• InChIKey: YXRUASQNOKLXIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9428561
• LogD (pH = 7.4): 2.611184
• Log P: 3.037794
• 摩尔折射率: 122.2842 cm^3
• 极化性: 42.99564 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: 2.1
• LOG S: -3.87
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6