N-[2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 545116
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1sccc1C
• InChI: InChI=1S/C14H19N5OS/c1-10-6-9-21-12(10)5-7-15-14(20)11-4-2-3-8-19-13(11)16-17-18-19/h6,9,11H,2-5,7-8H2,1H3,(H,15,20)
• InChIKey: LBZLOZSPUVOJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.236204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1827662
• LogD (pH = 7.4): 2.1827662
• Log P: 2.1827662
• 摩尔折射率: 94.4923 cm^3
• 极化性: 30.587208 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4