2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]acetamide

• ChemBase编号: 373599
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@H]1[C@@H]2C[C@H](C1)CC2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H22N4O4/c1-11-21-22(9-18(24)20-15-7-12-2-3-13(15)6-12)19(25)23(11)14-4-5-16-17(8-14)27-10-26-16/h4-5,8,12-13,15H,2-3,6-7,9-10H2,1H3,(H,20,24)/t12-,13+,15-/m1/s1
• InChIKey: JULCMXBPAGPEEM-VNHYZAJKSA-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-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]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-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.617875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6063703
• LogD (pH = 7.4): 1.6063702
• Log P: 1.6063703
• 摩尔折射率: 94.9382 cm^3
• 极化性: 37.04275 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4