{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 686690
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H25N5/c1-5-24-9-8-20-18(24)13-23(4)12-17-11-21-22-19(17)16-7-6-14(2)15(3)10-16/h6-11H,5,12-13H2,1-4H3,(H,21,22)
• InChIKey: VXEFFLBXYJCHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.508226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3229864
• LogD (pH = 7.4): 3.4422395
• Log P: 3.5383985
• 摩尔折射率: 99.6744 cm^3
• 极化性: 38.715187 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.4
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5