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

• ChemBase编号: 624759
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: n1(nc(c(c1)CNCC1CN(CC1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN1CCC(C1)CNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H30N4/c1-18-9-10-19(2)23(13-18)28-17-22(15-25-14-20-11-12-27(3)16-20)24(26-28)21-7-5-4-6-8-21/h4-10,13,17,20,25H,11-12,14-16H2,1-3H3
• InChIKey: GYKDZIDZYULMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[(1-methylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(1-methylpyrrolidin-3-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1-methyl-3-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89921147
• LogD (pH = 7.4): 1.5418651
• Log P: 4.7617264
• 摩尔折射率: 118.0836 cm^3
• 极化性: 47.26073 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.62
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6