N-[(5-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 666727
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(Cn3nccc3)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-16(27)21-12-19-11-20-15-24(8-9-26(20)23-19)13-17-4-2-5-18(10-17)14-25-7-3-6-22-25/h2-7,10-11H,8-9,12-15H2,1H3,(H,21,27)
• InChIKey: LNTYJPRVBSPMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• 极化性: 39.69901 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.281202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56085896
• LogD (pH = 7.4): 0.8344059
• Log P: 0.99387205
• 摩尔折射率: 126.9362 cm^3

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.56