[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 676717
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CCn1ccnc1C
• InChI: InChI=1S/C16H20ClN5/c1-12-18-7-8-22(12)10-9-20(2)11-14-16-13(17)5-4-6-15(16)21(3)19-14/h4-8H,9-11H2,1-3H3
• InChIKey: RZLDOZFQDKQXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5506366
• LogD (pH = 7.4): 1.5476109
• Log P: 2.0768888
• 摩尔折射率: 100.4956 cm^3
• 极化性: 35.260788 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.51
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5