4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 361727
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC(Cc2cscc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)Cn1nnnc1C)Cc1cscc1
• InChI: InChI=1S/C17H19N5OS/c1-12(9-15-7-8-24-11-15)18-17(23)16-5-3-14(4-6-16)10-22-13(2)19-20-21-22/h3-8,11-12H,9-10H2,1-2H3,(H,18,23)
• InChIKey: OGLKSBAASJOHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• 别名: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[1-methyl-2-(3-thienyl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.120181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4847164
• LogD (pH = 7.4): 2.4847171
• Log P: 2.4847171
• 摩尔折射率: 107.4552 cm^3
• 极化性: 35.132206 Å^3
• 极化表面积: 72.7 Å^2