[(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase编号: 729566
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C15H18ClN5O/c1-4-14-17-13(19-22-14)9-20(2)8-11-15-10(16)6-5-7-12(15)21(3)18-11/h5-7H,4,8-9H2,1-3H3
• InChIKey: BSIVQTGQFIZWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl][(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-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): 2.8812966
• LogD (pH = 7.4): 2.9393444
• Log P: 2.940137
• 摩尔折射率: 97.9214 cm^3
• 极化性: 33.637974 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.81
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5