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

• ChemBase编号: 504167
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H17N5OS/c1-11-8-9-24-15(11)10-22(12-6-7-12)17(23)14-5-3-2-4-13(14)16-18-20-21-19-16/h2-5,8-9,12H,6-7,10H2,1H3,(H,18,19,20,21)
• InChIKey: BDSGBYRFDRNFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9785731
• LogD (pH = 7.4): 1.5656621
• Log P: 3.1681387
• 摩尔折射率: 106.0469 cm^3
• 极化性: 35.155872 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: 1.59
• LOG S: -3.03
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5