(1S,4S)-2-benzyl-5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 665004
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C22H21FN4O/c23-17-8-4-7-16(9-17)21-20(11-24-25-21)22(28)27-14-18-10-19(27)13-26(18)12-15-5-2-1-3-6-15/h1-9,11,18-19H,10,12-14H2,(H,24,25)/t18-,19-/m0/s1
• InChIKey: QCFFGSCYEGAPEV-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-benzyl-5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 10.520937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3090835
• LogD (pH = 7.4): 2.9585152
• Log P: 3.3307614
• 摩尔折射率: 106.4973 cm^3
• 极化性: 41.284958 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4