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

• ChemBase编号: 473799
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18N6O2S/c1-3-12(21)16-11-6-4-5-10(9-11)13(22)15-7-8-23-14-17-18-19-20(14)2/h4-6,9H,3,7-8H2,1-2H3,(H,15,22)(H,16,21)
• InChIKey: UCMJEROMIRZIHP-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}-3-propanamidobenzamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-propanamidobenzamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.782518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2197766
• LogD (pH = 7.4): 1.2197767
• Log P: 1.2197769
• 摩尔折射率: 103.524 cm^3
• 极化性: 33.13259 Å^3
• 极化表面积: 101.8 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: 2
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7