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

• ChemBase编号: 428010
• 分子式: C15H18N8O2S
• 平均质量: 374.42082
• 单一同位素质量: 374.12734286
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N8O2S/c1-22-15(18-19-21-22)26-8-7-16-14(24)13-10-23(20-17-13)9-11-3-5-12(25-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,24)
• InChIKey: KXFNPEIZTQWWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-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: 11.712062
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2811667
• LogD (pH = 7.4): 1.2811483
• Log P: 1.281167
• 摩尔折射率: 121.9983 cm^3
• 极化性: 36.26749 Å^3
• 极化表面积: 112.64 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.49
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 8