4-ethyl-3-[(1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 597914
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2c3c(nc(c2)C)cc2c(c3)OCO2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H25N5O3/c1-3-26-20(23-24-21(26)27)9-14-4-6-25(7-5-14)17-8-13(2)22-16-11-19-18(10-15(16)17)28-12-29-19/h8,10-11,14H,3-7,9,12H2,1-2H3,(H,24,27)
• InChIKey: UXIPCOLAZPBZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.525142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70661575
• LogD (pH = 7.4): 1.2563711
• Log P: 2.370248
• 摩尔折射率: 107.8905 cm^3
• 极化性: 42.332184 Å^3
• 极化表面积: 79.29 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: 2.18
• LOG S: -3.94
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4