1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 833629
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H22N8O/c1-22-4-2-3-16(22)14-11-15(21-20-14)17(26)24-8-5-23(6-9-24)7-10-25-13-18-12-19-25/h2-4,11-13H,5-10H2,1H3,(H,20,21)
• InChIKey: QUHKDCYYELWJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.346277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7190253
• LogD (pH = 7.4): 0.10445018
• Log P: 0.14224121
• 摩尔折射率: 111.0085 cm^3
• 极化性: 37.682995 Å^3
• 极化表面积: 87.87 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: 1
• Log P: -1.47
• LOG S: -1.84
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 5