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

• ChemBase编号: 563195
• 分子式: C15H24N8OS
• 平均质量: 364.46906
• 单一同位素质量: 364.17937843
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H24N8OS/c1-22-15(18-19-21-22)25-10-8-16-14(24)13-11-23(20-17-13)9-7-12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,16,24)
• InChIKey: RVOJWHALWOXUDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.195263
• LogD (pH = 7.4): 2.195245
• Log P: 2.1952634
• 摩尔折射率: 121.3455 cm^3
• 极化性: 36.297646 Å^3
• 极化表面积: 103.41 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: 8
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.29
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 8