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

• ChemBase编号: 702519
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1n(cnn1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCCc1nncn1C
• InChI: InChI=1S/C18H23N7O2/c1-14-22-25(12-17(26)19-10-8-16-21-20-13-23(16)2)18(27)24(14)11-9-15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,19,26)
• InChIKey: CHMVRTBOODCMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.025419263
• LogD (pH = 7.4): -0.025250675
• Log P: -0.025248514
• 摩尔折射率: 101.8368 cm^3
• 极化性: 37.789104 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: -1.47
• LOG S: -1.95
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 8