4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 548450
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H18N4O2/c22-16-11-20(8-9-21(16)13-4-2-1-3-5-13)17(23)15-10-14(18-19-15)12-6-7-12/h1-5,10,12H,6-9,11H2,(H,18,19)
• InChIKey: NJVPUKOXFBXCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6770735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0112997
• LogD (pH = 7.4): 1.0091825
• Log P: 1.0114161
• 摩尔折射率: 85.9942 cm^3
• 极化性: 32.141346 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3