N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 861870
• 分子式: C15H21ClN8O
• 平均质量: 364.83324
• 单一同位素质量: 364.15268501
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H21ClN8O/c1-2-3-6-24-14(19-20-21-24)18-15(25)23-9-7-22(8-10-23)13-5-4-12(16)11-17-13/h4-5,11H,2-3,6-10H2,1H3,(H,18,19,21,25)
• InChIKey: XCKDACIIXDJMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-4-(5-chloropyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.750219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3990047
• LogD (pH = 7.4): 2.4130206
• Log P: 2.4314473
• 摩尔折射率: 109.7246 cm^3
• 极化性: 35.324554 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5