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

• ChemBase编号: 590367
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C24H27N5O/c1-4-29-15-14-25-23(29)18-27(2)16-20-17-28(3)26-24(20)19-10-12-22(13-11-19)30-21-8-6-5-7-9-21/h5-15,17H,4,16,18H2,1-3H3
• InChIKey: FMJUJDZQLYDFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9317474
• LogD (pH = 7.4): 4.0418005
• Log P: 4.135519
• 摩尔折射率: 131.0488 cm^3
• 极化性: 47.27499 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 4.13
• LOG S: -4.25
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7