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

• ChemBase编号: 330768
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-24-9-5-8-20(24)18-16-19(23-22-18)21(27)26-12-10-25(11-13-26)14-15-28-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3,(H,22,23)
• InChIKey: CWTMPIKVPOKOBM-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-phenoxyethyl)piperazine
• IUPAC传统名: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.346516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1980194
• LogD (pH = 7.4): 2.1863494
• Log P: 2.2432296
• 摩尔折射率: 109.3942 cm^3
• 极化性: 42.50923 Å^3
• 极化表面积: 66.39 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 6