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

• ChemBase编号: 323257
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1nccn1CC)C
• InChI: InChI=1S/C19H25N5O2/c1-5-24-9-8-20-18(24)13-23(2)12-14-11-21-22-19(14)16-7-6-15(25-3)10-17(16)26-4/h6-11H,5,12-13H2,1-4H3,(H,21,22)
• InChIKey: HNSLOFAGJYCALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98461103
• LogD (pH = 7.4): 2.1008546
• Log P: 2.1962132
• 摩尔折射率: 102.5184 cm^3
• 极化性: 40.181156 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.59
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5