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

• ChemBase编号: 413130
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C14H19N7OS/c1-4-21-10-16-17-12(21)8-19(2)7-11-5-6-13(22-11)23-14-18-15-9-20(14)3/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: PBRYJFOYZHAYRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0027665568
• LogD (pH = 7.4): 0.37343633
• Log P: 0.381136
• 摩尔折射率: 93.2259 cm^3
• 极化性: 33.778996 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.83
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 7