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

• ChemBase编号: 666590
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C24H33N5/c1-4-29-15-14-25-23(29)18-27(2)16-22-17-28(3)26-24(22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h10-15,17,19H,4-9,16,18H2,1-3H3
• InChIKey: HUVZQHAHZRFJTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5465267
• LogD (pH = 7.4): 4.6565185
• Log P: 4.7502213
• 摩尔折射率: 130.9996 cm^3
• 极化性: 47.20245 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.94
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6