1-(3-propyl-1H-pyrazole-5-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 570342
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2CCN(CC2)CCn2cccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C17H25N5O/c1-2-5-15-14-16(19-18-15)17(23)22-12-10-21(11-13-22)9-8-20-6-3-4-7-20/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,18,19)
• InChIKey: IKFKLBBEFZAPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-propyl-1H-pyrazole-5-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-propyl-2H-pyrazole-3-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.767669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13504842
• LogD (pH = 7.4): 1.5516706
• Log P: 1.7242987
• 摩尔折射率: 92.1087 cm^3
• 极化性: 34.49141 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6