[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 457096
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1c([nH]nc1C)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1c(C)n[nH]c1C)C)c1ccccc1
• InChI: InChI=1S/C24H27N5O/c1-17-23(18(2)26-25-17)16-28(3)14-20-15-29(21-10-6-5-7-11-21)27-24(20)19-9-8-12-22(13-19)30-4/h5-13,15H,14,16H2,1-4H3,(H,25,26)
• InChIKey: XEAVOPJUVHFSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.834674
• LogD (pH = 7.4): 3.590122
• Log P: 4.235454
• 摩尔折射率: 122.231 cm^3
• 极化性: 47.91362 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: 4.12
• LOG S: -4.51
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6