[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 840562
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: n1c(c2c(n1C)cccc2Cl)CNCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H18ClN5O/c1-12-6-3-4-7-13(12)19-22-17(26-24-19)11-21-10-15-18-14(20)8-5-9-16(18)25(2)23-15/h3-9,21H,10-11H2,1-2H3
• InChIKey: SULKTHBPTPRDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6943424
• LogD (pH = 7.4): 4.213395
• Log P: 4.226358
• 摩尔折射率: 123.8277 cm^3
• 极化性: 40.22879 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 2.69
• LOG S: -3.17
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5