{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 369683
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cc(Cn2cncn2)c(cc1C)C)Cc1cccs1
• InChI: InChI=1S/C20H26N4OS/c1-16-9-17(2)19(12-24-15-21-14-22-24)10-18(16)11-23(6-7-25-3)13-20-5-4-8-26-20/h4-5,8-10,14-15H,6-7,11-13H2,1-3H3
• InChIKey: AGFJYTKPBWDJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: N-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-methoxy-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1211385
• LogD (pH = 7.4): 2.8724015
• Log P: 3.9976778
• 摩尔折射率: 119.9192 cm^3
• 极化性: 40.800404 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9