4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 783957
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N6O4/c1-3-15-19-17(21-22(15)2)20-18(26)24-7-6-23(16(25)10-24)9-12-4-5-13-14(8-12)28-11-27-13/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,20,21,26)
• InChIKey: IPDUWSQNGBWOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.632678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86306363
• LogD (pH = 7.4): 0.8630401
• Log P: 0.8630643
• 摩尔折射率: 112.5929 cm^3
• 极化性: 37.66623 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.54
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 4