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

• ChemBase编号: 540091
• 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(CCn1cncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCn1cncc1
• InChI: InChI=1S/C23H31N5/c1-26(14-15-28-13-12-24-18-28)16-22-17-27(2)25-23(22)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h8-13,17-19H,3-7,14-16H2,1-2H3
• InChIKey: KUZAXIGYKBVDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.16
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.51

JChem

• 摩尔折射率: 126.4004 cm^3
• 极化性: 45.3586 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.257107
• LogD (pH = 7.4): 3.1795719
• Log P: 4.3974943