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

• ChemBase编号: 478188
• 分子式: C13H22N6O3S
• 平均质量: 342.41718
• 单一同位素质量: 342.14740959
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H22N6O3S/c20-13(11-5-1-2-9-19-12(11)15-16-17-19)14-6-10-23(21,22)18-7-3-4-8-18/h11H,1-10H2,(H,14,20)
• InChIKey: IBKSEHGDJPYHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.861913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95810664
• LogD (pH = 7.4): -0.9581066
• Log P: -0.9581066
• 摩尔折射率: 96.6393 cm^3
• 极化性: 32.643833 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.98
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4