(2-methoxyethyl)[(2-methyl-2H-indazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 843169
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c2c(nn1C)cccc2)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1n(C)nc2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C18H23N3OS/c1-14-8-11-23-18(14)13-21(9-10-22-3)12-17-15-6-4-5-7-16(15)19-20(17)2/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: ZQSVKBNECUJJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(2-methyl-2H-indazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(2-methylindazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl)[(2-methyl-2H-indazol-3-yl)methyl][(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1046121
• LogD (pH = 7.4): 2.8787534
• Log P: 3.7416313
• 摩尔折射率: 107.047 cm^3
• 极化性: 37.844345 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.49
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7