[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 313721
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1onc(c1)C(C)C)C)Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-6-13-12(15(16)20(5)17-13)9-19(4)8-11-7-14(10(2)3)18-21-11/h7,10H,6,8-9H2,1-5H3
• InChIKey: PHIUVOXVVIFWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2054179
• LogD (pH = 7.4): 2.8575907
• Log P: 2.8773758
• 摩尔折射率: 97.2534 cm^3
• 极化性: 32.491074 Å^3
• 极化表面积: 47.09 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: 2.88
• LOG S: -2.92
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6