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

• ChemBase编号: 710421
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1n(ccn1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1nccn1C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H24N6O2/c1-15-21-25(14-18(26)23(3)13-17-20-10-12-22(17)2)19(27)24(15)11-9-16-7-5-4-6-8-16/h4-8,10,12H,9,11,13-14H2,1-3H3
• InChIKey: NIGIMJISWPXGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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: 15.535485
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3730096
• LogD (pH = 7.4): 0.90418595
• Log P: 0.9218665
• 摩尔折射率: 101.8179 cm^3
• 极化性: 38.641853 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 7