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

• ChemBase编号: 541562
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(nccc1)c1ccc(CN(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H23N3O/c1-22(20(24)13-18-12-16-3-6-17(18)11-16)14-15-4-7-19(8-5-15)23-10-2-9-21-23/h2-10,16-18H,11-14H2,1H3/t16-,17+,18+/m1/s1
• InChIKey: NLKRJQRYOBHSDL-SQNIBIBYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8332236
• LogD (pH = 7.4): 2.8332803
• Log P: 2.833281
• 摩尔折射率: 96.8215 cm^3
• 极化性: 37.184254 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.99
• LOG S: -4.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5