1-[3-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 531940
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H21N3O3/c1-12(23)14-3-2-4-17(8-14)25-11-15-9-18(21-20-15)19(24)22-10-13-5-6-16(22)7-13/h2-4,8-9,13,16H,5-7,10-11H2,1H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: ICGUXDFAGYXHMK-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-[3-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.079468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8072838
• LogD (pH = 7.4): 1.8064109
• Log P: 1.8072962
• 摩尔折射率: 94.1535 cm^3
• 极化性: 35.433228 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.14
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5