2-(1-benzyl-3-oxopiperazin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 517486
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H26N6O2/c27-19(22-13-18-24-23-17-8-4-5-10-26(17)18)12-16-20(28)21-9-11-25(16)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,28)(H,22,27)
• InChIKey: FFSRLTKQANABPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.72
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.68

JChem

• 摩尔折射率: 106.6277 cm^3
• 极化性: 40.299713 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.273381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4079266
• LogD (pH = 7.4): -0.34456277
• Log P: -0.2814495