N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 723461
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H30N4O/c1-23(2)19-11-10-18(20(23)15-19)12-13-24-22(28)21-16-27(26-25-21)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10,16,19-20H,6,9,11-15H2,1-2H3,(H,24,28)/t19-,20-/m0/s1
• InChIKey: SUNOBYNJILBBGU-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2662277
• LogD (pH = 7.4): 4.26621
• Log P: 4.266228
• 摩尔折射率: 123.8808 cm^3
• 极化性: 42.62379 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8