2-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 559993
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: N1(C(=O)c2cc(n3nnnc3)cc(c3scc(c3)C)c2)C2CC(C1)CC2
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C19H19N5OS/c1-12-4-18(26-10-12)14-6-15(8-17(7-14)24-11-20-21-22-24)19(25)23-9-13-2-3-16(23)5-13/h4,6-8,10-11,13,16H,2-3,5,9H2,1H3
• InChIKey: LZQNYMCOOPVIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-[3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• 别名: 2-[3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0480304
• LogD (pH = 7.4): 3.0480306
• Log P: 3.0480306
• 摩尔折射率: 103.4842 cm^3
• 极化性: 39.440662 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.56
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3