[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 403115
• 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(Cc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C24H27N5O/c1-17-23(18(2)26-25-17)16-28(3)14-20-15-29(4)27-24(20)19-10-12-22(13-11-19)30-21-8-6-5-7-9-21/h5-13,15H,14,16H2,1-4H3,(H,25,26)
• InChIKey: KDAJJGLUDOIJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7973933
• LogD (pH = 7.4): 3.5582871
• Log P: 4.235454
• 摩尔折射率: 132.5503 cm^3
• 极化性: 47.1864 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.51
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7