1-(3-methoxybenzoyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 693544
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-5-17-16(13-20-21-17)19(25)23-10-8-22(9-11-23)18(24)14-6-4-7-15(12-14)26-2/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H,20,21)
• InChIKey: TYCTYRBPMXKQJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4596195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6222641
• LogD (pH = 7.4): 1.6223745
• Log P: 1.622414
• 摩尔折射率: 99.8916 cm^3
• 极化性: 37.031742 Å^3
• 极化表面积: 78.53 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: 1.05
• LOG S: -2.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5