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

• ChemBase编号: 505487
• 分子式: C7H10N8OS
• 平均质量: 254.2723
• 单一同位素质量: 254.06982798
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCSc1nnnn1C
• InChI: InChI=1S/C7H10N8OS/c1-15-7(11-13-14-15)17-3-2-8-6(16)5-4-9-12-10-5/h4H,2-3H2,1H3,(H,8,16)(H,9,10,12)
• InChIKey: GUJBXWUURRWZFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.161609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.958488
• LogD (pH = 7.4): -1.9846448
• Log P: -0.8751601
• 摩尔折射率: 75.956 cm^3
• 极化性: 22.507029 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -1.69
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5