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

• ChemBase编号: 613740
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H27N3O/c1-11-15(12(2)21-20-11)10-17(22)19-8-7-13-5-6-14-9-16(13)18(14,3)4/h5,14,16H,6-10H2,1-4H3,(H,19,22)(H,20,21)/t14-,16-/m0/s1
• InChIKey: ZPZMGXUXOVIRJP-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032502
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9878929
• LogD (pH = 7.4): 1.9909327
• Log P: 1.9909716
• 摩尔折射率: 90.5038 cm^3
• 极化性: 34.106197 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5