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

• ChemBase编号: 317267
• 分子式: C11H17N7OS
• 平均质量: 295.36398
• 单一同位素质量: 295.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H17N7OS/c1-3-9(18-7-4-5-13-18)10(19)12-6-8-20-11-14-15-16-17(11)2/h4-5,7,9H,3,6,8H2,1-2H3,(H,12,19)
• InChIKey: ROOZNYFHIGFBOU-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}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.608864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6209732
• LogD (pH = 7.4): 0.6210764
• Log P: 0.6210778
• 摩尔折射率: 100.7838 cm^3
• 极化性: 28.974098 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.89
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7