N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 331638
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(nc(c(c1C)CC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H27N3O/c1-15-21(16(2)25(24-15)20-6-4-3-5-7-20)14-22(26)23-11-10-19-13-17-8-9-18(19)12-17/h3-9,17-19H,10-14H2,1-2H3,(H,23,26)/t17-,18+,19-/m1/s1
• InChIKey: USWDXYVTBGAUJL-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.841575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2282958
• LogD (pH = 7.4): 3.2291863
• Log P: 3.2291977
• 摩尔折射率: 106.421 cm^3
• 极化性: 40.71363 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.06
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6