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

• ChemBase编号: 664170
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1n2c(cc1CN(CCCc1cn(nc1)C)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCCc1cnn(c1)C
• InChI: InChI=1S/C15H24N6/c1-19(6-3-4-13-9-17-20(2)11-13)12-14-8-15-10-16-5-7-21(15)18-14/h8-9,11,16H,3-7,10,12H2,1-2H3
• InChIKey: SGXTXJLEUKARNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5682347
• LogD (pH = 7.4): -0.24981783
• Log P: 0.6163626
• 摩尔折射率: 107.0104 cm^3
• 极化性: 32.19067 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.34
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 6