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

• ChemBase编号: 705551
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ncsc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1ncsc1
• InChI: InChI=1S/C13H20N4S/c1-5-17(6-12-8-18-9-14-12)7-13-10(2)15-16(4)11(13)3/h8-9H,5-7H2,1-4H3
• InChIKey: NXSJCIKEDHNBSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50533396
• LogD (pH = 7.4): 1.4494334
• Log P: 1.4949799
• 摩尔折射率: 87.2927 cm^3
• 极化性: 28.677282 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.38
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5