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

• ChemBase编号: 761328
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1c(nn(c1)CC)C)C
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1c(Cl)n(nc1c1noc(c1)C)C)C)C
• InChI: InChI=1S/C17H23ClN6O/c1-6-24-9-13(12(3)19-24)8-22(4)10-14-16(20-23(5)17(14)18)15-7-11(2)25-21-15/h7,9H,6,8,10H2,1-5H3
• InChIKey: GZTSCRAFOKTINA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90197116
• LogD (pH = 7.4): 2.1732903
• Log P: 2.285102
• 摩尔折射率: 122.15 cm^3
• 极化性: 38.33739 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.27
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6