[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 569935
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1([nH]nc(c1)CN(C(c1nccs1)C)C)C(C)(C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H22N4S/c1-10(13-15-6-7-19-13)18(5)9-11-8-12(17-16-11)14(2,3)4/h6-8,10H,9H2,1-5H3,(H,16,17)
• InChIKey: IGRXONCQUYUPHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4482458
• LogD (pH = 7.4): 2.784041
• Log P: 2.7905524
• 摩尔折射率: 79.9512 cm^3
• 极化性: 30.678982 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.31
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5