2-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 379902
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12C(C(=O)N3CC(C3)c3ncccc3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H18N6O/c22-15(12-5-2-4-8-21-14(12)17-18-19-21)20-9-11(10-20)13-6-1-3-7-16-13/h1,3,6-7,11-12H,2,4-5,8-10H2
• InChIKey: HMJDKNBTMIEKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}azetidin-3-yl)pyridine
• 别名: 9-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5401083
• LogD (pH = 7.4): 0.5726503
• Log P: 0.5730826
• 摩尔折射率: 92.7007 cm^3
• 极化性: 30.369516 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -0.75
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2