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

• ChemBase编号: 451115
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nccs1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1nccs1
• InChI: InChI=1S/C14H22N4S/c1-5-17(10-14-15-7-8-19-14)9-13-11(3)16-18(6-2)12(13)4/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: PCDMYVLMZOPPKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7466309
• LogD (pH = 7.4): 1.7846086
• Log P: 1.8434824
• 摩尔折射率: 91.8905 cm^3
• 极化性: 30.519457 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.07
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6