N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase编号: 382084
• 分子式: C11H20N4S2
• 平均质量: 272.4333
• 单一同位素质量: 272.11293866
• SMILES: n1(c(nnc1)CCNC1CSCCSC1)CC
• Canonical SMILES: CCn1cnnc1CCNC1CSCCSC1
• InChI: InChI=1S/C11H20N4S2/c1-2-15-9-13-14-11(15)3-4-12-10-7-16-5-6-17-8-10/h9-10,12H,2-8H2,1H3
• InChIKey: AGWDVPZJZNPVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7968175
• LogD (pH = 7.4): -1.4284536
• Log P: 0.29694572
• 摩尔折射率: 78.5081 cm^3
• 极化性: 29.601133 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.27
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5