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

• ChemBase编号: 517467
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CCn1nc(c(c1C)CN(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C14H23N5/c1-6-19-12(4)13(11(3)17-19)8-18(5)9-14-15-7-10(2)16-14/h7H,6,8-9H2,1-5H3,(H,15,16)
• InChIKey: UFVPDLRNZOBNET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.118885025
• LogD (pH = 7.4): 0.79477507
• Log P: 0.8407818
• 摩尔折射率: 89.4798 cm^3
• 极化性: 29.480923 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.43
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5