N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 634501
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O2/c25-16-10-13-9-14(1-2-15(13)21-16)20-17(26)23-6-3-22(4-7-23)5-8-24-12-18-11-19-24/h1-2,9,11-12H,3-8,10H2,(H,20,26)(H,21,25)
• InChIKey: FTYWJVZFLRCZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.97172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.222642
• LogD (pH = 7.4): -0.23727787
• Log P: -0.18625198
• 摩尔折射率: 111.1346 cm^3
• 极化性: 35.988777 Å^3
• 极化表面积: 95.39 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: 2
• Log P: -1.44
• LOG S: -1.87
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4