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

• ChemBase编号: 850386
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(c(c1)OC)OC)F)CC2
• Canonical SMILES: COc1cc(CN2CCn3c(C2)cc(n3)CNC(=O)C)c(cc1OC)F
• InChI: InChI=1S/C18H23FN4O3/c1-12(24)20-9-14-7-15-11-22(4-5-23(15)21-14)10-13-6-17(25-2)18(26-3)8-16(13)19/h6-8H,4-5,9-11H2,1-3H3,(H,20,24)
• InChIKey: ZOYLMFGIWGGXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-{[5-(2-fluoro-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: 14.586245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5848595
• LogD (pH = 7.4): 0.58455414
• Log P: 0.6688983
• 摩尔折射率: 106.563 cm^3
• 极化性: 36.29737 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: -0.36
• LOG S: -2.85
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6