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

• ChemBase编号: 605448
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(CN(C)C)C)CCc1ccccc1
• Canonical SMILES: CC(NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C)CN(C)C
• InChI: InChI=1S/C18H27N5O2/c1-14(12-21(3)4)19-17(24)13-23-18(25)22(15(2)20-23)11-10-16-8-6-5-7-9-16/h5-9,14H,10-13H2,1-4H3,(H,19,24)
• InChIKey: RVWSFZXCTGGKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.199317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8104119
• LogD (pH = 7.4): -0.1118877
• Log P: 1.2305644
• 摩尔折射率: 97.568 cm^3
• 极化性: 37.50926 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.65
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 8