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

• ChemBase编号: 495726
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nn2c(c1)CNCC2)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H24N6/c1-11-15(12(2)20(4)17-11)10-19(3)9-13-7-14-8-16-5-6-21(14)18-13/h7,16H,5-6,8-10H2,1-4H3
• InChIKey: HYNZGRPXBXNOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8117552
• LogD (pH = 7.4): -0.25406724
• Log P: 0.21406421
• 摩尔折射率: 107.3956 cm^3
• 极化性: 32.10591 Å^3
• 极化表面积: 50.91 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: -0.19
• LOG S: -1.44
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4