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

• ChemBase编号: 633258
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCn1cncc1
• InChI: InChI=1S/C23H25N5O/c1-26(14-15-28-13-12-24-18-28)16-20-17-27(2)25-23(20)19-8-10-22(11-9-19)29-21-6-4-3-5-7-21/h3-13,17-18H,14-16H2,1-2H3
• InChIKey: VHEJOAYDSHIJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6423194
• LogD (pH = 7.4): 2.564775
• Log P: 3.7827923
• 摩尔折射率: 126.4496 cm^3
• 极化性: 45.431427 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: 3.99
• LOG S: -4.01
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8