1-methyl-2-(morpholin-4-yl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 324665
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1[nH]c(=O)[nH]n1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21N7O3/c1-23-13-3-2-11(15(25)18-5-4-14-20-16(26)22-21-14)10-12(13)19-17(23)24-6-8-27-9-7-24/h2-3,10H,4-9H2,1H3,(H,18,25)(H2,20,21,22,26)
• InChIKey: SZSBNZACIJHYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.554972
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.35212386
• LogD (pH = 7.4): 0.4802427
• Log P: 0.5097732
• 摩尔折射率: 98.1226 cm^3
• 极化性: 37.46903 Å^3
• 极化表面积: 112.88 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: 5
• 质子供体: 3
• Log P: -1.15
• LOG S: -2.24
• 极化表面积: 120.93 Å^2
• 可自由旋转的化学键: 5