1-(4-methoxybenzoyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine

• ChemBase编号: 476139
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-17-5-3-16(4-6-17)18(25)22-11-13-23(14-12-22)19(26)20(7-8-20)15-24-10-2-9-21-24/h2-6,9-10H,7-8,11-15H2,1H3
• InChIKey: AYQBHWSLDPFYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• 别名: 1-(4-methoxybenzoyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1621697
• LogD (pH = 7.4): 1.1623015
• Log P: 1.1623032
• 摩尔折射率: 112.0893 cm^3
• 极化性: 38.430405 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.52
• LOG S: -2.33
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5