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

• ChemBase编号: 545410
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C1CCSCC1)C)CCc1ccccc1
• Canonical SMILES: CN(C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C)C1CCSCC1
• InChI: InChI=1S/C19H26N4O2S/c1-15-20-23(14-18(24)21(2)17-9-12-26-13-10-17)19(25)22(15)11-8-16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: HRFYSQGPJWZGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576117
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8716811
• LogD (pH = 7.4): 1.8716811
• Log P: 1.8716811
• 摩尔折射率: 104.4799 cm^3
• 极化性: 40.159645 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6