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

• ChemBase编号: 548026
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H](C(C)(C)C)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C([C@H](C(C)(C)C)N)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-24(2,3)22(25)23(29)28-14-13-20-19(15-28)21(27-26-20)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,22H,13-15,25H2,1-3H3,(H,26,27)/t22-/m1/s1
• InChIKey: ZLIPGNHCZPGZNR-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: (2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• 别名: (2S)-1-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3,3-dimethyl-1-oxobutan-2-amine

理论计算性质

JChem

• Acid pKa: 14.064805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2133248
• LogD (pH = 7.4): 2.8820739
• Log P: 3.7673407
• 摩尔折射率: 117.0045 cm^3
• 极化性: 47.72164 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: 4.17
• LOG S: -5.59
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4