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

• ChemBase编号: 648996
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26N4O/c25-20(22-13-17-12-18-14-21-10-11-24(18)23-17)19(16-8-4-5-9-16)15-6-2-1-3-7-15/h1-3,6-7,12,16,19,21H,4-5,8-11,13-14H2,(H,22,25)
• InChIKey: YUKVTUMAVDUTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17340548
• LogD (pH = 7.4): 1.8417331
• Log P: 2.2683432
• 摩尔折射率: 109.3587 cm^3
• 极化性: 38.17745 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: 1.3
• LOG S: -2.78
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5