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

• ChemBase编号: 756827
• 分子式: C14H16ClN5O
• 平均质量: 305.76274
• 单一同位素质量: 305.10433784
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1nnc(o1)C
• InChI: InChI=1S/C14H16ClN5O/c1-9-16-17-13(21-9)8-19(2)7-11-14-10(15)5-4-6-12(14)20(3)18-11/h4-6H,7-8H2,1-3H3
• InChIKey: JEQLTCUUBWLBMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67886186
• LogD (pH = 7.4): 0.9443477
• Log P: 0.9490411
• 摩尔折射率: 93.4203 cm^3
• 极化性: 31.800356 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.26
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4