2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 391711
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(C(=O)NCC1)CC(=O)NC)C
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C16H23N7O2/c1-11-6-13(12(2)23(11)22-9-19-20-10-22)8-21-5-4-18-16(25)14(21)7-15(24)17-3/h6,9-10,14H,4-5,7-8H2,1-3H3,(H,17,24)(H,18,25)
• InChIKey: DUZBJLLAPSLKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.86491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4672122
• LogD (pH = 7.4): -2.5813732
• Log P: -2.5425565
• 摩尔折射率: 98.192 cm^3
• 极化性: 35.07585 Å^3
• 极化表面积: 97.08 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: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.07
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5