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

• ChemBase编号: 550247
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)C(n1c(ncc1)C(C)C)C)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C14H22N6O2/c1-9(2)12-15-7-8-20(12)10(3)13(21)16-6-5-11-17-18-14(22)19(11)4/h7-10H,5-6H2,1-4H3,(H,16,21)(H,18,22)
• InChIKey: OYOLPPNLQZCTRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44003505
• LogD (pH = 7.4): 0.3769782
• Log P: 0.5106791
• 摩尔折射率: 81.0516 cm^3
• 极化性: 30.93747 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.27
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 6