1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 668847
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-2-4-13-11-15(19-18-13)16(22)21-9-7-20(8-10-21)14-5-3-6-17-12-14/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,18,19)
• InChIKey: QXXZUBDDQYYFMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0045456
• LogD (pH = 7.4): 1.2849298
• Log P: 1.2924654
• 摩尔折射率: 86.7058 cm^3
• 极化性: 31.902653 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.0
• LOG S: -2.69
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4