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

• ChemBase编号: 550300
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC(C)C)C)C
• Canonical SMILES: CC(CN(Cc1nnc(n1C)SCCOc1ccccc1)C)C
• InChI: InChI=1S/C17H26N4OS/c1-14(2)12-20(3)13-16-18-19-17(21(16)4)23-11-10-22-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
• InChIKey: RMEGAXUALJFDBS-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)(2-methylpropyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(2-methylpropyl)amine
• 别名: N,2-dimethyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2457622
• LogD (pH = 7.4): 2.8060343
• Log P: 3.0736978
• 摩尔折射率: 98.7272 cm^3
• 极化性: 37.624958 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: 2.37
• LOG S: -3.58
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8