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

• ChemBase编号: 484914
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC(c1ncnn1CC)C)c2)N1CCOCC1
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C19H25N7O2/c1-4-26-17(20-12-21-26)13(2)22-18(27)14-5-6-16-15(11-14)23-19(24(16)3)25-7-9-28-10-8-25/h5-6,11-13H,4,7-10H2,1-3H3,(H,22,27)
• InChIKey: ATKVHCJGQJUEJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4406314
• LogD (pH = 7.4): 1.593461
• Log P: 1.595842
• 摩尔折射率: 118.0763 cm^3
• 极化性: 40.520557 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: 0.49
• LOG S: -2.41
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5