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

• ChemBase编号: 336130
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H25N3O2/c1-21(2)14-8-7-13(16(21)11-14)9-10-22-20(26)18-12-17(23-24-18)15-5-3-4-6-19(15)25/h3-7,12,14,16,25H,8-11H2,1-2H3,(H,22,26)(H,23,24)/t14-,16-/m0/s1
• InChIKey: OWKKKSXXVZRVKR-HOCLYGCPSA-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}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816532
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3291698
• LogD (pH = 7.4): 3.3132129
• Log P: 3.3293862
• 摩尔折射率: 103.3338 cm^3
• 极化性: 40.099266 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 3.11
• LOG S: -3.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5