[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 646365
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(c(CN(Cc2cn(nc2)CC)CC(C)C)ccc1)c1ncccc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccn1c1ccccn1)CC(C)C
• InChI: InChI=1S/C20H27N5/c1-4-24-15-18(12-22-24)14-23(13-17(2)3)16-19-8-7-11-25(19)20-9-5-6-10-21-20/h5-12,15,17H,4,13-14,16H2,1-3H3
• InChIKey: QUUZKMMEMOVXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0750326
• LogD (pH = 7.4): 2.836473
• Log P: 3.9263918
• 摩尔折射率: 124.396 cm^3
• 极化性: 39.331566 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8