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

• ChemBase编号: 706169
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H22ClN3O/c1-10-16(17)11(2)20(19-10)6-5-18-15(21)9-14-8-12-3-4-13(14)7-12/h3-4,12-14H,5-9H2,1-2H3,(H,18,21)/t12-,13+,14+/m1/s1
• InChIKey: NRMFEHCXKNSYSS-RDBSUJKOSA-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-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.13

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.921447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.963337
• LogD (pH = 7.4): 1.9638637
• Log P: 1.9638705
• 摩尔折射率: 96.4889 cm^3
• 极化性: 32.338543 Å^3
• 极化表面积: 46.92 Å^2