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

• ChemBase编号: 412817
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(c(n(nc1C)CC)C)CNC(Cn1nc(cc1C)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C16H27N5/c1-7-20-15(6)16(14(5)19-20)9-17-12(3)10-21-13(4)8-11(2)18-21/h8,12,17H,7,9-10H2,1-6H3
• InChIKey: UAGBJFSUKNEDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2806504
• LogD (pH = 7.4): 0.33816147
• Log P: 1.6242816
• 摩尔折射率: 109.8516 cm^3
• 极化性: 32.99713 Å^3
• 极化表面积: 47.67 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: 1.78
• LOG S: -1.82
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6