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

• ChemBase编号: 320470
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N6O/c1-13(25)19-10-14-9-15-11-23(7-8-24(15)21-14)12-18-20-16-5-3-4-6-17(16)22(18)2/h3-6,9H,7-8,10-12H2,1-2H3,(H,19,25)
• InChIKey: CMHXDJKLQOWRLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31934524
• LogD (pH = 7.4): 0.40085307
• Log P: 0.42463958
• 摩尔折射率: 106.5544 cm^3
• 极化性: 37.61492 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.04
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4