4-(5-chloropyridin-2-yl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 607036
• 分子式: C15H20ClN7O
• 平均质量: 349.8186
• 单一同位素质量: 349.14178598
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H20ClN7O/c1-2-5-23-11-13(19-20-23)18-15(24)22-8-6-21(7-9-22)14-4-3-12(16)10-17-14/h3-4,10-11H,2,5-9H2,1H3,(H,18,24)
• InChIKey: OSTHTJOREBNNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.532392
• LogD (pH = 7.4): 2.5640419
• Log P: 2.5646045
• 摩尔折射率: 105.7476 cm^3
• 极化性: 34.3173 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4