4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide

• ChemBase编号: 831362
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(nnc1CCCNC(=O)c1cc(N3C(=O)NCC3)c(cc1)C)cccc2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-14-7-8-15(13-16(14)25-12-10-22-20(25)28)19(27)21-9-4-6-18-24-23-17-5-2-3-11-26(17)18/h2-3,5,7-8,11,13H,4,6,9-10,12H2,1H3,(H,21,27)(H,22,28)
• InChIKey: PTILOQDLUJIUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.827915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5303103
• LogD (pH = 7.4): 0.53052825
• Log P: 0.53053105
• 摩尔折射率: 108.1462 cm^3
• 极化性: 39.271976 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.76
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6