(2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 845363
• 分子式: C14H23N5S
• 平均质量: 293.43092
• 单一同位素质量: 293.16741676
• SMILES: c1(ncnn1CC)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CCn1ncnc1CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C14H23N5S/c1-4-19-14(15-12-16-19)10-18(7-6-17(2)3)9-13-5-8-20-11-13/h5,8,11-12H,4,6-7,9-10H2,1-3H3
• InChIKey: NSOWOXNCGNKSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2-ethyl-1,2,4-triazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6430373
• LogD (pH = 7.4): -0.102936156
• Log P: 1.609517
• 摩尔折射率: 96.4913 cm^3
• 极化性: 32.197693 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8