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

• ChemBase编号: 545655
• 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)CNCC1CN(Cc2ccccc2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H30N4/c1-18-8-9-22(12-19(18)2)24-23(15-26-27-24)14-25-13-21-10-11-28(17-21)16-20-6-4-3-5-7-20/h3-9,12,15,21,25H,10-11,13-14,16-17H2,1-2H3,(H,26,27)
• InChIKey: PPJJTSUVZKNJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97132635
• LogD (pH = 7.4): 1.4495388
• Log P: 4.704565
• 摩尔折射率: 118.0219 cm^3
• 极化性: 46.542545 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: 4.26
• LOG S: -3.89
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7