3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 433362
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H26N8O/c1-2-3-10-25-16(21-22-23-25)20-17(26)19-15-6-11-24(12-7-15)13-14-4-8-18-9-5-14/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3,(H2,19,20,21,23,26)
• InChIKey: DVXXIWSLJLGSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-N'-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 8.86243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.459823
• LogD (pH = 7.4): 0.29150176
• Log P: 0.64949864
• 摩尔折射率: 113.2247 cm^3
• 极化性: 37.430027 Å^3
• 极化表面积: 100.86 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.84
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7