(2S)-2-amino-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-phenylpropan-1-one

• ChemBase编号: 761037
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@](Cc2ccccc2)(N)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)[C@](Cc1ccccc1)(N)C
• InChI: InChI=1S/C22H23FN4O/c1-22(24,13-15-6-3-2-4-7-15)21(28)27-11-10-19-18(14-27)20(26-25-19)16-8-5-9-17(23)12-16/h2-9,12H,10-11,13-14,24H2,1H3,(H,25,26)/t22-/m0/s1
• InChIKey: GZPRYIOQMOGAEZ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-phenylpropan-1-one
• IUPAC传统名: (2S)-2-amino-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-3-phenylpropan-1-one
• 别名: (2S)-1-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-1-oxo-3-phenylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 14.008047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5134649
• LogD (pH = 7.4): 2.1762226
• Log P: 3.0864134
• 摩尔折射率: 108.0233 cm^3
• 极化性: 42.223362 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 3.55
• LOG S: -4.99
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4