1-{2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetyl}piperidine-4-carbonitrile

• ChemBase编号: 565713
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)N1CCC(C#N)CC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCC(CC1)C#N)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5O2/c1-2-3-17-22-25(16-6-4-15(20)5-7-16)19(27)24(17)13-18(26)23-10-8-14(12-21)9-11-23/h4-7,14H,2-3,8-11,13H2,1H3
• InChIKey: LGAAYBBSIVCAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]acetyl}piperidine-4-carbonitrile
• 别名: 1-{[1-(4-chlorophenyl)-5-oxo-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 16.187916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5440538
• LogD (pH = 7.4): 2.5440538
• Log P: 2.5440538
• 摩尔折射率: 101.8307 cm^3
• 极化性: 38.84127 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.82
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5