1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 416295
• 分子式: C18H33N5O3
• 平均质量: 367.48632
• 单一同位素质量: 367.25833994
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)C(OC)(C)C)CCC1)CC
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)CCN(C)C)(C)C
• InChI: InChI=1S/C18H33N5O3/c1-7-22-15(19-23(17(22)25)12-11-20(4)5)14-9-8-10-21(13-14)16(24)18(2,3)26-6/h14H,7-13H2,1-6H3
• InChIKey: VBEHXBUUFZPSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5483077
• LogD (pH = 7.4): 0.22000636
• Log P: 0.9597824
• 摩尔折射率: 101.2308 cm^3
• 极化性: 38.957966 Å^3
• 极化表面积: 68.69 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: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 7