{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 717211
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(n(ccn1)C)C(NCc1cn(nc1)c1ccc(cc1)CCCC)C(C)C
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNC(c1nccn1C)C(C)C
• InChI: InChI=1S/C22H31N5/c1-5-6-7-18-8-10-20(11-9-18)27-16-19(15-25-27)14-24-21(17(2)3)22-23-12-13-26(22)4/h8-13,15-17,21,24H,5-7,14H2,1-4H3
• InChIKey: XTKICKDRSDZIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}[2-methyl-1-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1176784
• LogD (pH = 7.4): 4.5725136
• Log P: 4.8236456
• 摩尔折射率: 111.7925 cm^3
• 极化性: 43.63144 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.18
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 9