[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 720687
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1sc(nc1)c1c(C)cccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NCc1cnc(s1)c1ccccc1C)C)C
• InChI: InChI=1S/C20H26N4S/c1-6-24-16(5)19(15(4)23-24)14(3)21-11-17-12-22-20(25-17)18-10-8-7-9-13(18)2/h7-10,12,14,21H,6,11H2,1-5H3
• InChIKey: AHKMGJCGWDJQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6683615
• LogD (pH = 7.4): 3.40252
• Log P: 4.1176662
• 摩尔折射率: 126.8659 cm^3
• 极化性: 40.729015 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.48
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6