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

• ChemBase编号: 320695
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc3c(cc2C)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C19H23N5O/c1-3-24-18(21-22-19(24)25)14-8-10-23(11-9-14)17-13(2)12-15-6-4-5-7-16(15)20-17/h4-7,12,14H,3,8-11H2,1-2H3,(H,22,25)
• InChIKey: ZREVXMVBYZYCHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.944673
• LogD (pH = 7.4): 3.6396034
• Log P: 3.6639051
• 摩尔折射率: 98.3117 cm^3
• 极化性: 38.02898 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3