{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase编号: 787465
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C(C)C)Cc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-19(2)29(16-20-14-26-28(3)15-20)17-22-18-30(23-10-6-5-7-11-23)27-25(22)21-9-8-12-24(13-21)31-4/h5-15,18-19H,16-17H2,1-4H3
• InChIKey: IDFWIQBGMOKSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0662804
• LogD (pH = 7.4): 3.8368704
• Log P: 4.801582
• 摩尔折射率: 136.8732 cm^3
• 极化性: 49.841896 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: 4.54
• LOG S: -4.14
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6