1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 525007
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-26-17-5-3-2-4-14(17)18(24)22-8-10-23(11-9-22)19(25)16-12-15(20-21-16)13-6-7-13/h2-5,12-13H,6-11H2,1H3,(H,20,21)
• InChIKey: OSFZZIUXGZXWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.685176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1769898
• LogD (pH = 7.4): 1.1749144
• Log P: 1.1771069
• 摩尔折射率: 97.9404 cm^3
• 极化性: 36.31631 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4