(5S)-5-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 859658
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2NC(=O)CC2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c19-11-2-1-3-12(8-11)26-10-16-13-9-23(7-6-14(13)21-22-16)18(25)15-4-5-17(24)20-15/h1-3,8,15H,4-7,9-10H2,(H,20,24)(H,21,22)/t15-/m0/s1
• InChIKey: XLCQGLJBVOGIOH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-({3-[(3-chlorophenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.783548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7628851
• LogD (pH = 7.4): 0.76274365
• Log P: 0.7629035
• 摩尔折射率: 96.6593 cm^3
• 极化性: 36.879982 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4