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

• ChemBase编号: 358014
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1([nH]nnc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1cnn[nH]1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C14H20N4O/c1-14(2)10-4-3-9(11(14)7-10)5-6-15-13(19)12-8-16-18-17-12/h3,8,10-11H,4-7H2,1-2H3,(H,15,19)(H,16,17,18)/t10-,11-/m0/s1
• InChIKey: GKZKMBWJPXMXEA-QWRGUYRKSA-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}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1620784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1357535
• LogD (pH = 7.4): 0.109819375
• Log P: 1.219
• 摩尔折射率: 74.9457 cm^3
• 极化性: 27.671774 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4