[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 830266
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1sccc1C
• InChI: InChI=1S/C17H27N3OS/c1-6-20-15(4)16(14(3)18-20)11-19(8-9-21-5)12-17-13(2)7-10-22-17/h7,10H,6,8-9,11-12H2,1-5H3
• InChIKey: IULXUXYGMJFSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6084069
• LogD (pH = 7.4): 2.378437
• Log P: 3.1340425
• 摩尔折射率: 105.5811 cm^3
• 极化性: 35.68508 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8