N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 551498
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1ncnn1C)CC)CCc1ccccc1
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H25N7O2/c1-4-16(18-20-13-21-24(18)3)22-17(27)12-26-19(28)25(14(2)23-26)11-10-15-8-6-5-7-9-15/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,27)
• InChIKey: HRUQSMHKBVNRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.476429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4255702
• LogD (pH = 7.4): 1.4256077
• Log P: 1.4256114
• 摩尔折射率: 116.1651 cm^3
• 极化性: 39.61314 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.91
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 8