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

• ChemBase编号: 561235
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H](N)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C22H24N4O2/c23-18(14-27)22(28)26-12-11-19-17(13-26)21(25-24-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,18,20,27H,11-14,23H2,(H,24,25)/t18-/m0/s1
• InChIKey: KNDPLYFQDZELTD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: (2S)-2-amino-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: (2S)-2-amino-3-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.000098
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8461595
• LogD (pH = 7.4): 0.84253037
• Log P: 1.4171338
• 摩尔折射率: 109.237 cm^3
• 极化性: 41.747852 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 5