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

• ChemBase编号: 532661
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1onc(n1)c1cccnc1)C)Cl)C
• InChI: InChI=1S/C16H19ClN6O/c1-4-13-12(15(17)23(3)20-13)9-22(2)10-14-19-16(21-24-14)11-6-5-7-18-8-11/h5-8H,4,9-10H2,1-3H3
• InChIKey: QFPBTJUQUNFROY-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-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-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): 1.8377222
• LogD (pH = 7.4): 2.1326826
• Log P: 2.13803
• 摩尔折射率: 115.3383 cm^3
• 极化性: 35.564747 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.38
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6