1-[(4-methylphenyl)methyl]-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one

• ChemBase编号: 646976
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C21H22N4O3/c1-16-3-5-17(6-4-16)13-23-11-12-24(15-20(23)26)21(27)19-8-7-18(28-19)14-25-10-2-9-22-25/h2-10H,11-15H2,1H3
• InChIKey: ISKDCKIQOMAVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.401472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5884635
• LogD (pH = 7.4): 1.5885801
• Log P: 1.5885816
• 摩尔折射率: 116.0992 cm^3
• 极化性: 39.264053 Å^3
• 极化表面积: 71.58 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: 1.12
• LOG S: -2.92
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5