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

• ChemBase编号: 592224
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc3c(cc2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-3-24-18(21-22(2)19(24)25)15-8-6-12-23(13-15)17-11-10-14-7-4-5-9-16(14)20-17/h4-5,7,9-11,15H,3,6,8,12-13H2,1-2H3
• InChIKey: WEFJYXWIHPDZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(quinolin-2-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(quinolin-2-yl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-quinolin-2-ylpiperidin-3-yl)-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): 3.08257
• LogD (pH = 7.4): 3.5200703
• Log P: 3.5300674
• 摩尔折射率: 98.0132 cm^3
• 极化性: 38.10829 Å^3
• 极化表面积: 52.04 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: 0
• Log P: -0.13
• LOG S: -2.86
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3