2-(3-methylphenyl)-N-(1-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 315820
• 分子式: C27H27N7O2
• 平均质量: 481.54898
• 单一同位素质量: 481.22262314
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N2CCN(c3nccnc3)CC2)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C27H27N7O2/c1-20-4-2-5-21(14-20)15-26(35)31-23-17-30-34(19-23)24-7-3-6-22(16-24)27(36)33-12-10-32(11-13-33)25-18-28-8-9-29-25/h2-9,14,16-19H,10-13,15H2,1H3,(H,31,35)
• InChIKey: ORAIEBZADVOTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-N-(1-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(3-methylphenyl)-N-(1-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: 2-(3-methylphenyl)-N-[1-(3-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8397639
• LogD (pH = 7.4): 2.8398569
• Log P: 2.8398807
• 摩尔折射率: 140.4659 cm^3
• 极化性: 52.054993 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -7.25
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6