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

• ChemBase编号: 753056
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1nc([nH]c1)CC1CCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-14(26)20-10-16-9-18-13-24(6-7-25(18)23-16)12-17-11-21-19(22-17)8-15-4-2-3-5-15/h9,11,15H,2-8,10,12-13H2,1H3,(H,20,26)(H,21,22)
• InChIKey: FWHYKTVKKQXCLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.251895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70457804
• LogD (pH = 7.4): 0.6684274
• Log P: 0.7851405
• 摩尔折射率: 111.4698 cm^3
• 极化性: 38.602 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.4
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6