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

• ChemBase编号: 854369
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: n1nn(cn1)CCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCn1cnnn1
• InChI: InChI=1S/C15H22N8O/c1-21-7-9-22(10-8-21)15-13(3-2-5-16-15)11-17-14(24)4-6-23-12-18-19-20-23/h2-3,5,12H,4,6-11H2,1H3,(H,17,24)
• InChIKey: GXLIGTNHNOIXSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097968
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4546204
• LogD (pH = 7.4): -0.7682977
• Log P: -0.45913714
• 摩尔折射率: 104.2854 cm^3
• 极化性: 33.84842 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.99
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6