(1S,4S)-2-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 587246
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H18FN3O2/c18-12-2-1-3-15(7-12)23-10-13-8-16(20-19-13)17(22)21-9-11-4-5-14(21)6-11/h1-3,7-8,11,14H,4-6,9-10H2,(H,19,20)/t11-,14-/m0/s1
• InChIKey: AZEXINWPCBZKCN-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 10.079468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3923383
• LogD (pH = 7.4): 2.3914652
• Log P: 2.3923507
• 摩尔折射率: 83.9671 cm^3
• 极化性: 31.391468 Å^3
• 极化表面积: 58.22 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: 2.26
• LOG S: -3.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4