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

• ChemBase编号: 670549
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(ncc(s1)CN(CCc1c([nH]nc1C)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N5OS/c1-12-15(13(2)19-18-12)4-5-20(3)11-14-10-17-16(23-14)21-6-8-22-9-7-21/h10H,4-9,11H2,1-3H3,(H,18,19)
• InChIKey: UULSJXMNNMGRTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8594797
• LogD (pH = 7.4): 0.9073064
• Log P: 1.927918
• 摩尔折射率: 95.3658 cm^3
• 极化性: 35.32623 Å^3
• 极化表面积: 57.28 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.19
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6