N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-(4-acetamido-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 350742
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)NCCC2=CC[C@@H]3C([C@H]2C3)(C)C)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H28N4O2/c1-15(28)26-19-13-25-27(14-19)20-8-5-17(6-9-20)22(29)24-11-10-16-4-7-18-12-21(16)23(18,2)3/h4-6,8-9,13-14,18,21H,7,10-12H2,1-3H3,(H,24,29)(H,26,28)/t18-,21-/m0/s1
• InChIKey: AKTDKYOAQITVAW-RXVVDRJESA-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}-4-(4-acetamido-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-(4-acetamidopyrazol-1-yl)benzamide
• 别名: 4-[4-(acetylamino)-1H-pyrazol-1-yl]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.885963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6992104
• LogD (pH = 7.4): 2.699206
• Log P: 2.6992197
• 摩尔折射率: 116.2485 cm^3
• 极化性: 43.675735 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 4.08
• LOG S: -6.75
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6