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

• ChemBase编号: 469318
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n1(c(c(cn1)C(NCc1nccs1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1nccs1
• InChI: InChI=1S/C16H18N4S/c1-12(18-11-16-17-8-9-21-16)15-10-19-20(13(15)2)14-6-4-3-5-7-14/h3-10,12,18H,11H2,1-2H3
• InChIKey: ASTXFGTZUCBLQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2458016
• LogD (pH = 7.4): 2.562005
• Log P: 2.689982
• 摩尔折射率: 86.3842 cm^3
• 极化性: 33.587337 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.9
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5