{[3-(1H-imidazol-2-yl)phenyl]methyl}(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 673176
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(c2ncc[nH]2)ccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C18H23N5/c1-13-17(14(2)23(4)21-13)12-22(3)11-15-6-5-7-16(10-15)18-19-8-9-20-18/h5-10H,11-12H2,1-4H3,(H,19,20)
• InChIKey: WTEJQULIPIOEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1H-imidazol-2-yl)phenyl]methyl}(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(1H-imidazol-2-yl)phenyl]methyl}(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(1H-imidazol-2-yl)phenyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.661217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8269178
• LogD (pH = 7.4): 1.5134766
• Log P: 2.3042076
• 摩尔折射率: 115.9143 cm^3
• 极化性: 36.1601 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5