N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 333886
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H20FN3O/c20-16-3-1-2-15(10-16)18-17(11-22-23-18)19(24)21-7-6-14-9-12-4-5-13(14)8-12/h1-5,10-14H,6-9H2,(H,21,24)(H,22,23)/t12-,13+,14-/m1/s1
• InChIKey: UUVFXXNPBJTLFL-HZSPNIEDSA-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}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.696002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3121934
• LogD (pH = 7.4): 3.3100688
• Log P: 3.312244
• 摩尔折射率: 92.9347 cm^3
• 极化性: 35.448406 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: 3.53
• LOG S: -4.59
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5