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

• ChemBase编号: 772538
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1nccs1
• InChI: InChI=1S/C15H24N4OS/c1-5-19-13(3)14(12(2)17-19)10-18(7-8-20-4)11-15-16-6-9-21-15/h6,9H,5,7-8,10-11H2,1-4H3
• InChIKey: HLEYHMHPMHUJSC-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(1,3-thiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69183326
• LogD (pH = 7.4): 1.4152536
• Log P: 1.4396989
• 摩尔折射率: 98.1854 cm^3
• 极化性: 33.063168 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.88
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8