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

• ChemBase编号: 464677
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(ncc(s1)CN(Cc1c(n(nc1)CC)C)C)N1CCOCC1
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-4-21-13(2)14(9-18-21)11-19(3)12-15-10-17-16(23-15)20-5-7-22-8-6-20/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: WVJMVGHMSFUNNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23190151
• LogD (pH = 7.4): 1.7532135
• Log P: 1.9883707
• 摩尔折射率: 105.9839 cm^3
• 极化性: 35.398773 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 0.33
• LOG S: -0.92
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6