[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 791038
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncnn1CC)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CCn1ncnc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C15H22N4OS/c1-2-19-15(16-12-17-19)10-18(8-13-5-7-21-11-13)9-14-4-3-6-20-14/h5,7,11-12,14H,2-4,6,8-10H2,1H3
• InChIKey: ZAUMZZKSNHLFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4110099
• LogD (pH = 7.4): 1.9935212
• Log P: 2.0094614
• 摩尔折射率: 96.7269 cm^3
• 极化性: 32.489326 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.27
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7