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

• ChemBase编号: 687909
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H](CC(C)C)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)N)C
• InChI: InChI=1S/C24H28N4O/c1-16(2)14-21(25)24(29)28-13-12-22-20(15-28)23(27-26-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,21H,12-15,25H2,1-2H3,(H,26,27)/t21-/m1/s1
• InChIKey: CDTLQGZRBMYHFD-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
• IUPAC传统名: (2R)-2-amino-4-methyl-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
• 别名: (2R)-1-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-4-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): 1.080742
• LogD (pH = 7.4): 2.6961272
• Log P: 3.7559547
• 摩尔折射率: 117.2844 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