[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 538892
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: n1(nc(c(c1)CN(Cc1c(nn(c1)C)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H29N5/c1-18-11-12-19(2)24(13-18)30-17-23(25(27-30)21-9-7-6-8-10-21)15-28(4)14-22-16-29(5)26-20(22)3/h6-13,16-17H,14-15H2,1-5H3
• InChIKey: CQIGKRXUCVTIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0473673
• LogD (pH = 7.4): 4.7827673
• Log P: 5.344083
• 摩尔折射率: 135.9165 cm^3
• 极化性: 48.967503 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.76
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6