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

• ChemBase编号: 732845
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-4-25-19(13-18(22-25)15(2)3)20(26)24-10-8-23(9-11-24)17-7-5-6-16(12-17)14-21/h5-7,12-13,15H,4,8-11H2,1-3H3
• InChIKey: KGANRGACGGBKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 3-[4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 3-{4-[(1-ethyl-3-isopropyl-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): 2.9450314
• LogD (pH = 7.4): 2.9451344
• Log P: 2.9451356
• 摩尔折射率: 114.5224 cm^3
• 极化性: 38.225933 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: 0.71
• LOG S: -2.63
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4