N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 582532
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1nn(cn1)CCCC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(NCc1cccnc1N1CCCCCCC1)CCCn1cnnn1
• InChI: InChI=1S/C18H27N7O/c26-17(9-7-13-25-15-21-22-23-25)20-14-16-8-6-10-19-18(16)24-11-4-2-1-3-5-12-24/h6,8,10,15H,1-5,7,9,11-14H2,(H,20,26)
• InChIKey: FSRHFJMRBUQDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.277568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0239228
• LogD (pH = 7.4): 1.6974956
• Log P: 1.721908
• 摩尔折射率: 114.3343 cm^3
• 极化性: 37.823303 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7