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

• ChemBase编号: 455032
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CCC1CCOCC1)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CCC1CCOCC1
• InChI: InChI=1S/C17H24ClN3O/c1-20(9-6-13-7-10-22-11-8-13)12-15-17-14(18)4-3-5-16(17)21(2)19-15/h3-5,13H,6-12H2,1-2H3
• InChIKey: NJRWVHIDBQUEBW-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-(oxan-4-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12338274
• LogD (pH = 7.4): 1.8954796
• Log P: 2.8352988
• 摩尔折射率: 102.0859 cm^3
• 极化性: 36.342125 Å^3
• 极化表面积: 30.29 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: 2.91
• LOG S: -3.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5