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

• ChemBase编号: 628913
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H23ClN4O3/c1-12(24)20-9-14-8-15-11-22(4-5-23(15)21-14)10-13-6-16(19)18(26-3)17(7-13)25-2/h6-8H,4-5,9-11H2,1-3H3,(H,20,24)
• InChIKey: GDNSCIZXBYFHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18556598
• LogD (pH = 7.4): 1.033529
• Log P: 1.130241
• 摩尔折射率: 111.1514 cm^3
• 极化性: 38.509735 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6