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

• ChemBase编号: 342775
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1([nH]nc(c1)CN(CCc1c(ncs1)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H24N4S/c1-11-13(20-10-16-11)6-7-19(5)9-12-8-14(18-17-12)15(2,3)4/h8,10H,6-7,9H2,1-5H3,(H,17,18)
• InChIKey: RLZDMTZKTIZOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68575054
• LogD (pH = 7.4): 2.3328333
• Log P: 2.7010925
• 摩尔折射率: 85.3713 cm^3
• 极化性: 32.355415 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.55
• LOG S: -2.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6