3-({4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 672509
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H22N6O/c1-25-7-3-6-20(25)18-13-19(24-23-18)21(28)27-10-8-26(9-11-27)15-17-5-2-4-16(12-17)14-22/h2-7,12-13H,8-11,15H2,1H3,(H,23,24)
• InChIKey: UULNDYDZHQGUMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4173572
• LogD (pH = 7.4): 2.1495383
• Log P: 2.1797493
• 摩尔折射率: 109.1762 cm^3
• 极化性: 41.818367 Å^3
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.74
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 4