3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 646049
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: c1(n(nnn1)C)SCCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCSc1nnnn1C)Cc1cscc1)C
• InChI: InChI=1S/C14H21N5OS2/c1-11(2)8-19(9-12-4-6-21-10-12)13(20)5-7-22-14-15-16-17-18(14)3/h4,6,10-11H,5,7-9H2,1-3H3
• InChIKey: VNLXWFXJQJZVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-isobutyl-3-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6660247
• LogD (pH = 7.4): 2.6660247
• Log P: 2.6660247
• 摩尔折射率: 103.6782 cm^3
• 极化性: 34.46084 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8