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

• ChemBase编号: 857269
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c12C(C(=O)N3CC=C(c4ccc(cc4)F)CC3)CCCCn1nnn2
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H20FN5O/c19-15-6-4-13(5-7-15)14-8-11-23(12-9-14)18(25)16-3-1-2-10-24-17(16)20-21-22-24/h4-8,16H,1-3,9-12H2
• InChIKey: XQOIBFABCSFBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2699575
• LogD (pH = 7.4): 2.2699575
• Log P: 2.2699575
• 摩尔折射率: 105.6779 cm^3
• 极化性: 34.444427 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2