N-({5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 519388
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(cc1)C1CCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-14(24)20-11-16-10-17-12-22(8-9-23(17)21-16)13-18-6-7-19(25-18)15-4-2-3-5-15/h6-7,10,15H,2-5,8-9,11-13H2,1H3,(H,20,24)
• InChIKey: QGOOKRJFJQLLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.152189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.560126
• LogD (pH = 7.4): 2.5108657
• Log P: 2.5572803
• 摩尔折射率: 111.7618 cm^3
• 极化性: 38.594612 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5