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

• ChemBase编号: 515213
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2[nH]ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H28N6O2/c1-4-23-16(20-24(18(23)26)12-11-21(2)3)14-7-6-10-22(13-14)17(25)15-8-5-9-19-15/h5,8-9,14,19H,4,6-7,10-13H2,1-3H3
• InChIKey: BBYCBTCJBADWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(1H-pyrrole-2-carbonyl)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-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.759849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5216566
• LogD (pH = 7.4): 0.24665727
• Log P: 0.9864335
• 摩尔折射率: 100.877 cm^3
• 极化性: 37.98225 Å^3
• 极化表面积: 75.25 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: 4
• 质子供体: 1
• Log P: -2.41
• LOG S: -1.08
• 极化表面积: 79.16 Å^2
• 可自由旋转的化学键: 6