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

• ChemBase编号: 322596
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc3c(cc(cc3)F)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H24FN5O/c1-3-26-19(23-24(2)20(26)27)14-8-10-25(11-9-14)13-17-6-4-15-12-16(21)5-7-18(15)22-17/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: BCZXDPJISSQOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48051846
• LogD (pH = 7.4): 2.2280872
• Log P: 2.837229
• 摩尔折射率: 101.662 cm^3
• 极化性: 39.98567 Å^3
• 极化表面积: 52.04 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4