{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 704145
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H31N5/c1-26(17-22-24-13-14-27(22)2)15-21-16-28(3)25-23(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,16,18H,4-8,15,17H2,1-3H3
• InChIKey: XSNGQIBWVMYWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1872098
• LogD (pH = 7.4): 4.2980747
• Log P: 4.393413
• 摩尔折射率: 126.251 cm^3
• 极化性: 45.35626 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.89
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6