[(2-butyl-1H-imidazol-4-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 515729
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: n1(c(c(cn1)C(NCc1nc([nH]c1)CCCC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCCc1[nH]cc(n1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H29N5/c1-4-5-13-24-26-15-20(28-24)14-25-17(2)22-16-27-29(18(22)3)23-12-8-10-19-9-6-7-11-21(19)23/h6-12,15-17,25H,4-5,13-14H2,1-3H3,(H,26,28)
• InChIKey: LRPVEPDPDSOSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.289353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6774511
• LogD (pH = 7.4): 4.2445807
• Log P: 4.623239
• 摩尔折射率: 119.0012 cm^3
• 极化性: 47.52291 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.1
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6