1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 625586
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-2-5-14-12-16(20-19-14)17(23)22-10-8-21(9-11-22)13-15-6-3-4-7-18-15/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,19,20)
• InChIKey: GPEFYEJYWXCJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9288273
• LogD (pH = 7.4): 1.2005814
• Log P: 1.2072902
• 摩尔折射率: 90.2977 cm^3
• 极化性: 34.12076 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5