2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 434912
• 分子式: C14H15FN6O
• 平均质量: 302.3069032
• 单一同位素质量: 302.12913735
• SMILES: n1(c(nnn1)N)CC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C14H15FN6O/c15-12-3-1-10(2-4-12)11-5-7-20(8-6-11)13(22)9-21-14(16)17-18-19-21/h1-5H,6-9H2,(H2,16,17,19)
• InChIKey: AHUWZDBKWXLDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 1-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62938046
• LogD (pH = 7.4): 0.629381
• Log P: 0.62938106
• 摩尔折射率: 93.1065 cm^3
• 极化性: 29.071388 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.21
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3