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

• ChemBase编号: 653580
• 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[nH]c1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1nc[nH]c1
• InChI: InChI=1S/C14H23N5/c1-5-18(8-13-7-15-10-16-13)9-14-11(3)17-19(6-2)12(14)4/h7,10H,5-6,8-9H2,1-4H3,(H,15,16)
• InChIKey: PMWBMBPPLHJCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2756588
• LogD (pH = 7.4): 0.93035394
• Log P: 1.074525
• 摩尔折射率: 89.7877 cm^3
• 极化性: 29.556578 Å^3
• 极化表面积: 49.74 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: 1.18
• LOG S: -1.11
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6