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

• ChemBase编号: 409692
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](n2nnnc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H21N7O/c1-15(29-14-23-26-27-29)22(30)28-12-11-20-19(13-28)21(25-24-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,24,25)/t15-/m0/s1
• InChIKey: YVCFYAAYQROISJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-biphenyl-4-yl-5-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4799225
• LogD (pH = 7.4): 2.4800138
• Log P: 2.480015
• 摩尔折射率: 127.2266 cm^3
• 极化性: 45.22353 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.68
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4