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

• ChemBase编号: 732865
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12C(C(=O)N3CCN(c4c(C#N)cccn4)CC3)CCCCn1nnn2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C17H20N8O/c18-12-13-4-3-6-19-15(13)23-8-10-24(11-9-23)17(26)14-5-1-2-7-25-16(14)20-21-22-25/h3-4,6,14H,1-2,5,7-11H2
• InChIKey: FYICISGJTQTMGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.93724823
• LogD (pH = 7.4): 0.9381151
• Log P: 0.9381262
• 摩尔折射率: 108.4067 cm^3
• 极化性: 35.21589 Å^3
• 极化表面积: 103.83 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: 6
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.9
• 极化表面积: 103.83 Å^2
• 可自由旋转的化学键: 2