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

• ChemBase编号: 686633
• 分子式: C16H26N6OS
• 平均质量: 350.48224
• 单一同位素质量: 350.18888048
• SMILES: c12C(C(=O)N3CCN(CC3)C3CCSCC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H26N6OS/c23-16(14-3-1-2-6-22-15(14)17-18-19-22)21-9-7-20(8-10-21)13-4-11-24-12-5-13/h13-14H,1-12H2
• InChIKey: XEBRPCQJSHAKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-(thian-4-yl)piperazine
• 别名: 9-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-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): -1.54179
• LogD (pH = 7.4): 0.17138708
• Log P: 0.66678494
• 摩尔折射率: 108.4831 cm^3
• 极化性: 36.57768 Å^3
• 极化表面积: 67.15 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: 0.2
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2