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

• ChemBase编号: 447913
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)11-19-13-20(24(3)23-19)21(27)26-9-7-25(8-10-26)15-18-6-4-5-17(12-18)14-22/h4-6,12-13,16H,7-11,15H2,1-3H3
• InChIKey: KCCDFNUWLCIAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8359971
• LogD (pH = 7.4): 2.584009
• Log P: 2.6102822
• 摩尔折射率: 118.463 cm^3
• 极化性: 40.44878 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.93
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5