N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 383701
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H18N6O2/c1-9(14-17-10(2)19-20-14)16-13(22)7-8-21-12-6-4-3-5-11(12)18-15(21)23/h3-6,9H,7-8H2,1-2H3,(H,16,22)(H,18,23)(H,17,19,20)
• InChIKey: MYCVOXLGCHBPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.026927
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3004936
• LogD (pH = 7.4): 1.2910603
• Log P: 1.3009096
• 摩尔折射率: 86.533 cm^3
• 极化性: 31.513983 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.54
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 5