[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 675681
• 分子式: C16H26ClN5
• 平均质量: 323.86414
• 单一同位素质量: 323.18767354
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1c(C)nn(c1Cl)C)CC(C)C
• InChI: InChI=1S/C16H26ClN5/c1-6-22-10-14(7-18-22)9-21(8-12(2)3)11-15-13(4)19-20(5)16(15)17/h7,10,12H,6,8-9,11H2,1-5H3
• InChIKey: PGOPEVMCXQWSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9056742
• LogD (pH = 7.4): 2.3574378
• Log P: 2.5463724
• 摩尔折射率: 114.9103 cm^3
• 极化性: 35.13853 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.21
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7