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

• ChemBase编号: 550820
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1c(nn(c1)C)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1cn(nc1C)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-17-19(15-27(2)25-17)13-24-14-20-16-28(21-9-5-4-6-10-21)26-23(20)18-8-7-11-22(12-18)29-3/h4-12,15-16,24H,13-14H2,1-3H3
• InChIKey: QNNUUOTUCLJVSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.84
• LOG S: -5.39
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.0148371
• LogD (pH = 7.4): 2.7057467
• Log P: 3.776521
• 摩尔折射率: 127.0026 cm^3
• 极化性: 46.06504 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1