2-({4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 726124
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(C(C(=O)N2CCN(Cc3c(C#N)cccc3)CC2)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C19H24N6O/c1-13-17(14(2)23-22-13)18(21)19(26)25-9-7-24(8-10-25)12-16-6-4-3-5-15(16)11-20/h3-6,18H,7-10,12,21H2,1-2H3,(H,22,23)
• InChIKey: PVSXZMCFJSOLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5895066
• LogD (pH = 7.4): 0.19734666
• Log P: 0.49216774
• 摩尔折射率: 101.7898 cm^3
• 极化性: 38.500942 Å^3
• 极化表面积: 102.04 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.68
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4