N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase编号: 792520
• 分子式: C10H18N4S2
• 平均质量: 258.40672
• 单一同位素质量: 258.0972886
• SMILES: c1(nc([nH]n1)C)C(NC1CSCCSC1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)NC1CSCCSC1
• InChI: InChI=1S/C10H18N4S2/c1-7(10-12-8(2)13-14-10)11-9-5-15-3-4-16-6-9/h7,9,11H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: NGUWZAWOSTZPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 9.03254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21007235
• LogD (pH = 7.4): 1.0877931
• Log P: 1.2218188
• 摩尔折射率: 72.9722 cm^3
• 极化性: 27.829754 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -0.98
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3