2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 694709
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H30N6O2/c26-18(21-12-17-23-22-16-7-4-9-25(16)17)11-15-19(27)20-8-10-24(15)13-14-5-2-1-3-6-14/h14-15H,1-13H2,(H,20,27)(H,21,26)
• InChIKey: ZFHUPZOUIQSEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.360668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5280347
• LogD (pH = 7.4): -0.81948507
• Log P: -0.33620802
• 摩尔折射率: 103.1591 cm^3
• 极化性: 39.20573 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.0
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6