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

• ChemBase编号: 478386
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N8OS/c1-11-5-3-4-6-12(11)9-23-10-13(17-20-23)14(24)16-7-8-25-15-18-19-21-22(15)2/h3-6,10H,7-9H2,1-2H3,(H,16,24)
• InChIKey: CEINDOUCGRGYMS-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}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-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: 11.712046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9522593
• LogD (pH = 7.4): 1.952241
• Log P: 1.9522597
• 摩尔折射率: 120.5763 cm^3
• 极化性: 35.474873 Å^3
• 极化表面积: 103.41 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: 8
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.53
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 7