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

• ChemBase编号: 428724
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H24N4O/c1-14-4-2-3-5-18(14)12-24-13-19(22-23-24)20(25)21-9-8-17-11-15-6-7-16(17)10-15/h2-7,13,15-17H,8-12H2,1H3,(H,21,25)/t15-,16+,17-/m1/s1
• InChIKey: OJBXXAWTYVSYEA-IXDOHACOSA-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-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.503011
• LogD (pH = 7.4): 3.502993
• Log P: 3.5030115
• 摩尔折射率: 110.8089 cm^3
• 极化性: 37.09477 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6