1-(3-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 760606
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-16(27)17-5-4-8-20(13-17)29-15-18-14-21(24-23-18)22(28)26-11-9-25(10-12-26)19-6-2-3-7-19/h4-5,8,13-14,19H,2-3,6-7,9-12,15H2,1H3,(H,23,24)
• InChIKey: RLRJATCQSBPLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(4-cyclopentylpiperazine-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• 别名: 1-[3-({3-[(4-cyclopentyl-1-piperazinyl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.082988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.084181346
• LogD (pH = 7.4): 1.7703617
• Log P: 2.2075446
• 摩尔折射率: 112.0646 cm^3
• 极化性: 42.474255 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.84
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6