(2H-1,3-benzodioxol-5-ylmethyl)(methyl)({5-[(4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

• ChemBase编号: 531413
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n12c(cc(n1)CN(Cc1cc3c(OCO3)cc1)C)CN(Cc1c(nc[nH]1)C)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1[nH]cnc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N6O2/c1-15-19(23-13-22-15)12-26-5-6-27-18(11-26)8-17(24-27)10-25(2)9-16-3-4-20-21(7-16)29-14-28-20/h3-4,7-8,13H,5-6,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: VZDDTHYJUUHAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)({5-[(4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)({5-[(5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)methyl({5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 14.055371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8949558
• LogD (pH = 7.4): 0.91623366
• Log P: 1.1189284
• 摩尔折射率: 121.849 cm^3
• 极化性: 42.49505 Å^3
• 极化表面积: 71.44 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.73
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 6