N-ethyl-3-methyl-N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]aniline

• ChemBase编号: 727872
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26N6/c1-3-24(17-6-4-5-16(2)13-17)11-12-25-9-8-22-20(25)19-14-18-15-21-7-10-26(18)23-19/h4-6,8-9,13-14,21H,3,7,10-12,15H2,1-2H3
• InChIKey: NHRWJMNUIWAQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5126111
• LogD (pH = 7.4): 2.433869
• Log P: 3.0037515
• 摩尔折射率: 127.0064 cm^3
• 极化性: 40.262928 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.02
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 6