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

• ChemBase编号: 488876
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H26N4O2S/c1-14(24)20-11-15-10-16-12-22(7-8-23(16)21-15)13-17-5-6-19(26-17)18-4-2-3-9-25-18/h5-6,10,18H,2-4,7-9,11-13H2,1H3,(H,20,24)
• InChIKey: RRIYYPCGLSWCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-[(5-{[5-(tetrahydro-2H-pyran-2-yl)-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: 15.000043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99580073
• LogD (pH = 7.4): 1.6526976
• Log P: 1.6727695
• 摩尔折射率: 113.4735 cm^3
• 极化性: 39.3824 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.18
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5