2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 571663
• 分子式: C15H21ClN4O
• 平均质量: 308.80644
• 单一同位素质量: 308.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C15H21ClN4O/c1-10(15(21)18(2)3)19(4)9-12-14-11(16)7-6-8-13(14)20(5)17-12/h6-8,10H,9H2,1-5H3
• InChIKey: PBUYLQSTNUQGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(4-chloro-1-methylindazol-3-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75219727
• LogD (pH = 7.4): 1.6893411
• Log P: 1.7340542
• 摩尔折射率: 96.3085 cm^3
• 极化性: 33.8996 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4