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

• ChemBase编号: 755277
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nnc([nH]1)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7O2/c1-12-20-16(23-22-12)5-6-19-17(26)13-3-4-15-14(11-13)21-18(24(15)2)25-7-9-27-10-8-25/h3-4,11H,5-10H2,1-2H3,(H,19,26)(H,20,22,23)
• InChIKey: SMAJUSWMLSEDEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.051737323
• LogD (pH = 7.4): 0.20730457
• Log P: 0.21008518
• 摩尔折射率: 103.0674 cm^3
• 极化性: 38.696762 Å^3
• 极化表面积: 100.96 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: 2
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5