2,2-diphenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 430576
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H22N4O/c26-21(23-14-18-13-19-15-22-11-12-25(19)24-18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13,20,22H,11-12,14-15H2,(H,23,26)
• InChIKey: VSIIRENKAZRSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15021057
• LogD (pH = 7.4): 1.818538
• Log P: 2.245148
• 摩尔折射率: 112.9043 cm^3
• 极化性: 39.297787 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5