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

• ChemBase编号: 537699
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12C(C(=O)N3CC(=O)N(CC3)c3ccc(cc3)C)CCCCn1nnn2
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H22N6O2/c1-13-5-7-14(8-6-13)23-11-10-22(12-16(23)25)18(26)15-4-2-3-9-24-17(15)19-20-21-24/h5-8,15H,2-4,9-12H2,1H3
• InChIKey: KMYIEKWUBOFAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305253
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0852528
• LogD (pH = 7.4): 1.0852529
• Log P: 1.0852529
• 摩尔折射率: 108.5299 cm^3
• 极化性: 36.081783 Å^3
• 极化表面积: 84.22 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: -2.27
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2