N-{1-azabicyclo[2.2.2]octan-3-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 603601
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CN2CCC1CC2
• InChI: InChI=1S/C16H19N5O/c22-16(17-14-10-20-8-6-12(14)7-9-20)15-11-21(19-18-15)13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,17,22)
• InChIKey: JXELNNAUCLLLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59666
• LogD (pH = 7.4): 1.0860755
• Log P: 1.5140041
• 摩尔折射率: 84.3501 cm^3
• 极化性: 32.32885 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3