{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 744803
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(c[nH]n1)CNCc1ccc(CN2CCCC2)cc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C24H30N4/c1-18-5-10-22(13-19(18)2)24-23(16-26-27-24)15-25-14-20-6-8-21(9-7-20)17-28-11-3-4-12-28/h5-10,13,16,25H,3-4,11-12,14-15,17H2,1-2H3,(H,26,27)
• InChIKey: JMDFBVFISFIBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[4-(1-pyrrolidinylmethyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.510368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3893243
• LogD (pH = 7.4): 1.4846156
• Log P: 4.9673643
• 摩尔折射率: 118.5363 cm^3
• 极化性: 46.53736 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.58
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7