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

• ChemBase编号: 367507
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(n(cnn1)CC)CN(Cc1sc(cc1)CC(C)C)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(s1)CC(C)C)C
• InChI: InChI=1S/C15H24N4S/c1-5-19-11-16-17-15(19)10-18(4)9-14-7-6-13(20-14)8-12(2)3/h6-7,11-12H,5,8-10H2,1-4H3
• InChIKey: ZPXQMRUCDNHSOE-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-(2-methylpropyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[5-(2-methylpropyl)thiophen-2-yl]methyl}amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-[(5-isobutyl-2-thienyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9366573
• LogD (pH = 7.4): 2.9006164
• Log P: 2.948743
• 摩尔折射率: 86.9764 cm^3
• 极化性: 32.442017 Å^3
• 极化表面积: 33.95 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: 3.54
• LOG S: -3.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7