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

• ChemBase编号: 733642
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H28N6O3/c1-14-10-15(5-6-17(14)30-2)13-26-9-7-22-21(29)16(26)11-20(28)23-12-19-25-24-18-4-3-8-27(18)19/h5-6,10,16H,3-4,7-9,11-13H2,1-2H3,(H,22,29)(H,23,28)
• InChIKey: SLWVLIJNWXSGSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2147969
• LogD (pH = 7.4): -0.40189785
• Log P: -0.37026805
• 摩尔折射率: 113.5311 cm^3
• 极化性: 42.760944 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.07
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6