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

• ChemBase编号: 541205
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)12-17-13-19(23(3)22-17)20(26)25-10-8-24(9-11-25)18-7-5-4-6-16(18)14-21/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: OYAIDZYFWHZRQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7768416
• LogD (pH = 7.4): 2.7769282
• Log P: 2.7769291
• 摩尔折射率: 114.3489 cm^3
• 极化性: 38.227478 Å^3
• 极化表面积: 65.16 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.79
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4