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

• ChemBase编号: 691170
• 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)NCCCn1nncc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCCn1nncc1
• InChI: InChI=1S/C18H23N7O2/c1-23-16-4-3-14(17(26)19-5-2-7-25-8-6-20-22-25)13-15(16)21-18(23)24-9-11-27-12-10-24/h3-4,6,8,13H,2,5,7,9-12H2,1H3,(H,19,26)
• InChIKey: FBVHMBQHZGSLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-[3-(1H-1,2,3-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): 0.8825828
• LogD (pH = 7.4): 1.0375334
• Log P: 1.0399547
• 摩尔折射率: 113.0315 cm^3
• 极化性: 38.76893 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: 0.22
• LOG S: -3.39
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6