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

• ChemBase编号: 770280
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1nn2c(c1)CN(S(=O)(=O)C)CC2)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1nn2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N6O2S/c1-21(13-18-19-16-6-4-5-7-17(16)22(18)2)11-14-10-15-12-23(27(3,25)26)8-9-24(15)20-14/h4-7,10H,8-9,11-13H2,1-3H3
• InChIKey: UZTXAMUYVSOGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25160357
• LogD (pH = 7.4): 0.13526292
• Log P: 0.14335445
• 摩尔折射率: 115.0521 cm^3
• 极化性: 41.797874 Å^3
• 极化表面积: 76.26 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.06
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4