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

• ChemBase编号: 775362
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1n2c(cc1CN(Cc1n[nH]c3c1CCC3)C)CNCC2
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H22N6/c1-20(10-15-13-3-2-4-14(13)17-18-15)9-11-7-12-8-16-5-6-21(12)19-11/h7,16H,2-6,8-10H2,1H3,(H,17,18)
• InChIKey: XAQDSAFZVHNWGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7856287
• LogD (pH = 7.4): 0.18015371
• Log P: 0.61270773
• 摩尔折射率: 94.8289 cm^3
• 极化性: 31.461042 Å^3
• 极化表面积: 61.77 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: 2
• Log P: 0.16
• LOG S: -1.73
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4