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

• ChemBase编号: 662780
• 分子式: C23H30N4S
• 平均质量: 394.5761
• 单一同位素质量: 394.21911798
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H30N4S/c1-17(23-24-13-14-28-23)26(2)15-21-16-27(3)25-22(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,16-18H,4-8,15H2,1-3H3
• InChIKey: XWTMDFIAOAWCAP-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.989817
• LogD (pH = 7.4): 5.365248
• Log P: 5.515764
• 摩尔折射率: 128.1018 cm^3
• 极化性: 46.376045 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6