1-[(6-chloropyridin-3-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 580927
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1(c(nn(c1=O)Cc1cnc(Cl)cc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cn1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H20ClN5O/c20-17-9-8-14(11-22-17)13-24-19(26)25(16-6-2-1-3-7-16)18(23-24)15-5-4-10-21-12-15/h1-3,6-9,11,15,21H,4-5,10,12-13H2
• InChIKey: KUPOSWDRURSDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(6-chloropyridin-3-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(6-chloropyridin-3-yl)methyl]-4-phenyl-5-piperidin-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: 1
• LogD (pH = 5.5): 4.5566092E-4
• LogD (pH = 7.4): 1.2520066
• Log P: 3.13596
• 摩尔折射率: 101.336 cm^3
• 极化性: 38.81284 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4