methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 722757
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C19H24N4OS2/c1-15-9-11-25-17(15)13-22(2)14-18-20-21-19(23(18)3)26-12-10-24-16-7-5-4-6-8-16/h4-9,11H,10,12-14H2,1-3H3
• InChIKey: NPMQELCCCZSUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8844435
• LogD (pH = 7.4): 3.9214163
• Log P: 3.9801707
• 摩尔折射率: 111.5267 cm^3
• 极化性: 42.10142 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.36
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9