2-[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 385433
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)c1ccccc1C#N)C
• InChI: InChI=1S/C19H23N5O/c1-3-8-24-14-17(15(2)21-24)19(25)23-11-9-22(10-12-23)18-7-5-4-6-16(18)13-20/h4-7,14H,3,8-12H2,1-2H3
• InChIKey: JYLOPNWWBHXFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-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): 2.3039978
• LogD (pH = 7.4): 2.3041332
• Log P: 2.3041348
• 摩尔折射率: 109.9675 cm^3
• 极化性: 36.386547 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: 1.16
• LOG S: -2.92
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4