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

• ChemBase编号: 372568
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCC1CC1
• InChI: InChI=1S/C16H18N4O4/c1-10-18-19(8-15(21)17-7-11-2-3-11)16(22)20(10)12-4-5-13-14(6-12)24-9-23-13/h4-6,11H,2-3,7-9H2,1H3,(H,17,21)
• InChIKey: QIUPYIDSLSRHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84397966
• LogD (pH = 7.4): 0.84397966
• Log P: 0.84397966
• 摩尔折射率: 83.249 cm^3
• 极化性: 32.26887 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.51
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5