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

• ChemBase编号: 633881
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(cc1)C)OC)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-5-15(18(8-13)24-3)11-21-6-7-22-17(12-21)9-16(20-22)10-19-14(2)23/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,19,23)
• InChIKey: QQFNTPMYWLPLSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58822215
• LogD (pH = 7.4): 1.180831
• Log P: 1.197289
• 摩尔折射率: 104.9246 cm^3
• 极化性: 35.82078 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: 0.11
• LOG S: -3.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5