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

• ChemBase编号: 474802
• 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)NCCc1ncnn1C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1ncnn1C
• InChI: InChI=1S/C18H23N7O2/c1-23-15-4-3-13(17(26)19-6-5-16-20-12-21-24(16)2)11-14(15)22-18(23)25-7-9-27-10-8-25/h3-4,11-12H,5-10H2,1-2H3,(H,19,26)
• InChIKey: DMEVHHVOXMEQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7498865
• LogD (pH = 7.4): 0.9048614
• Log P: 0.90728253
• 摩尔折射率: 113.5332 cm^3
• 极化性: 38.68493 Å^3
• 极化表面积: 90.1 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: 1
• Log P: -0.22
• LOG S: -3.02
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5