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

• ChemBase编号: 817700
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12C(C(=O)N3CCN(c4ccncc4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H21N7O/c24-16(14-3-1-2-8-23-15(14)18-19-20-23)22-11-9-21(10-12-22)13-4-6-17-7-5-13/h4-7,14H,1-3,8-12H2
• InChIKey: NGZXVSXBSXSRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine
• IUPAC传统名: 1-(pyridin-4-yl)-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine
• 别名: 9-[(4-pyridin-4-ylpiperazin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4953583
• LogD (pH = 7.4): -0.3470497
• Log P: 0.4875725
• 摩尔折射率: 102.3716 cm^3
• 极化性: 33.35609 Å^3
• 极化表面积: 80.04 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: -0.57
• LOG S: -2.41
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2