2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine

• ChemBase编号: 487897
• 分子式: C14H21ClN6O3S
• 平均质量: 388.87294
• 单一同位素质量: 388.10843724
• SMILES: c1(c2nnn(c2)CC2CN(S(=O)(=O)C)CCO2)c(n(nc1CC)C)Cl
• Canonical SMILES: CCc1nn(c(c1c1nnn(c1)CC1OCCN(C1)S(=O)(=O)C)Cl)C
• InChI: InChI=1S/C14H21ClN6O3S/c1-4-11-13(14(15)19(2)17-11)12-9-20(18-16-12)7-10-8-21(5-6-24-10)25(3,22)23/h9-10H,4-8H2,1-3H3
• InChIKey: FDSMRCKOIBPUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine
• IUPAC传统名: 2-{[4-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine
• 别名: 2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-(methylsulfonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21387644
• LogD (pH = 7.4): 0.21397021
• Log P: 0.21397142
• 摩尔折射率: 115.6463 cm^3
• 极化性: 37.75104 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.5
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4