N-cyclopropyl-2-(1H-1,2,3,4-tetrazol-5-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 658043
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H15N5OS/c22-16(21(12-5-6-12)9-11-7-8-23-10-11)14-4-2-1-3-13(14)15-17-19-20-18-15/h1-4,7-8,10,12H,5-6,9H2,(H,17,18,19,20)
• InChIKey: ARGHSMVLPMEDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(1H-1,2,3,4-tetrazol-5-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-2-(1H-1,2,3,4-tetrazol-5-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-cyclopropyl-2-(1H-tetrazol-5-yl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.133058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3327223
• LogD (pH = 7.4): 0.91980165
• Log P: 2.5222778
• 摩尔折射率: 101.2216 cm^3
• 极化性: 33.39896 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5