N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 416242
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H20N4O/c23-18(19-9-8-15-11-13-6-7-14(15)10-13)17-12-22(21-20-17)16-4-2-1-3-5-16/h1-7,12-15H,8-11H2,(H,19,23)/t13-,14+,15-/m1/s1
• InChIKey: CSNFVEDDCXAQKI-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.923075
• LogD (pH = 7.4): 2.923053
• Log P: 2.9230754
• 摩尔折射率: 90.6134 cm^3
• 极化性: 34.243935 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5