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

• ChemBase编号: 314582
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H25N5O/c1-15-6-8-17(9-7-15)25-11-12-26(16(2)14-25)21(27)19-13-18(22-23-19)20-5-4-10-24(20)3/h4-10,13,16H,11-12,14H2,1-3H3,(H,22,23)
• InChIKey: JQLRIEWJFYXZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3422165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4062989
• LogD (pH = 7.4): 3.4153068
• Log P: 3.4202964
• 摩尔折射率: 108.8005 cm^3
• 极化性: 41.373997 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.17
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3