1-(2-aminoethyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 473757
• 分子式: C10H16N8OS
• 平均质量: 296.35204
• 单一同位素质量: 296.11677817
• SMILES: c1(nnn(c1)CCN)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1nc([nH]n1)SCCNC(=O)c1cn(nn1)CCN
• InChI: InChI=1S/C10H16N8OS/c1-7-13-10(16-14-7)20-5-3-12-9(19)8-6-18(4-2-11)17-15-8/h6H,2-5,11H2,1H3,(H,12,19)(H,13,14,16)
• InChIKey: KDVBQFXLUYAMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.334982
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6757672
• LogD (pH = 7.4): -2.630561
• Log P: -1.8005515
• 摩尔折射率: 88.8816 cm^3
• 极化性: 28.388294 Å^3
• 极化表面积: 127.4 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: 6
• 质子供体: 3
• Log P: -1.67
• LOG S: -1.25
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 7