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

• ChemBase编号: 487343
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)C
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N3O/c1-10-15(11(2)19-18-10)5-6-17-16(20)9-14-8-12-3-4-13(14)7-12/h3-4,12-14H,5-9H2,1-2H3,(H,17,20)(H,18,19)/t12-,13+,14+/m1/s1
• InChIKey: NVMZRWIJHNQKLQ-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-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.092004
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4441698
• LogD (pH = 7.4): 1.4475204
• Log P: 1.4475632
• 摩尔折射率: 81.7467 cm^3
• 极化性: 30.42365 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: 2.2
• LOG S: -3.07
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5