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

• ChemBase编号: 618357
• 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)NCCCn1ncnc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCCn1cncn1
• InChI: InChI=1S/C18H23N7O2/c1-23-16-4-3-14(17(26)20-5-2-6-25-13-19-12-21-25)11-15(16)22-18(23)24-7-9-27-10-8-24/h3-4,11-13H,2,5-10H2,1H3,(H,20,26)
• InChIKey: JAIHOTMLRNVZDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57670164
• LogD (pH = 7.4): 0.73188657
• Log P: 0.73431087
• 摩尔折射率: 113.8486 cm^3
• 极化性: 38.764275 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.98
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6