ethyl[(2-methyl-2H-indazol-3-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 696757
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c2c(nn1C)cccc2)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1n(C)nc2c1cccc2)CC
• InChI: InChI=1S/C21H25N3O/c1-4-14-25-21-13-9-6-10-17(21)15-24(5-2)16-20-18-11-7-8-12-19(18)22-23(20)3/h4,6-13H,1,5,14-16H2,2-3H3
• InChIKey: GCKMTAZZFUFPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(2-methyl-2H-indazol-3-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl[(2-methylindazol-3-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-[(2-methyl-2H-indazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.014602
• LogD (pH = 7.4): 3.745659
• Log P: 4.2926903
• 摩尔折射率: 114.4469 cm^3
• 极化性: 40.93518 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.45
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8