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

• ChemBase编号: 460471
• 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(nn(c1)C)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1cn(nc1C)C)C)c1ccccc1
• InChI: InChI=1S/C24H27N5O/c1-18-20(16-28(3)25-18)14-27(2)15-21-17-29(22-10-6-5-7-11-22)26-24(21)19-9-8-12-23(13-19)30-4/h5-13,16-17H,14-15H2,1-4H3
• InChIKey: LEIWWYNRTKUIJA-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})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})methylamine
• 别名: 1-(1,3-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.863029
• LogD (pH = 7.4): 3.598389
• Log P: 4.159569
• 摩尔折射率: 132.2973 cm^3
• 极化性: 47.911587 Å^3
• 极化表面积: 48.11 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: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.67
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6