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

• ChemBase编号: 576985
• 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](N)[C@@H](CC)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)N)C
• InChI: InChI=1S/C24H28N4O/c1-3-16(2)22(25)24(29)28-14-13-21-20(15-28)23(27-26-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,22H,3,13-15,25H2,1-2H3,(H,26,27)/t16-,22+/m1/s1
• InChIKey: HTSVUYBLLFRESJ-ZHRRBRCNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1187308
• LogD (pH = 7.4): 2.70674
• Log P: 3.8339083
• 摩尔折射率: 117.2074 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.75
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5