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

• ChemBase编号: 622991
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC(N1CCOCC1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCC(N1CCOCC1)C
• InChI: InChI=1S/C20H29N5O3/c1-16(23-10-12-28-13-11-23)14-21-19(26)15-25-20(27)24(17(2)22-25)9-8-18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3,(H,21,26)
• InChIKey: CRGWGQUSGOBNDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.007864269
• LogD (pH = 7.4): 0.9648467
• Log P: 1.0120639
• 摩尔折射率: 106.6425 cm^3
• 极化性: 41.17031 Å^3
• 极化表面积: 77.48 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: -1.08
• LOG S: -2.41
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 8