4-(4-methoxyphenyl)-2-methyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase编号: 754166
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C21H24N4O3/c1-16-14-23(17-4-6-18(27-2)7-5-17)12-13-25(16)21(26)20-9-8-19(28-20)15-24-11-3-10-22-24/h3-11,16H,12-15H2,1-2H3
• InChIKey: FHWAFIGGRKYMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-2-methyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 4-(4-methoxyphenyl)-2-methyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3813953
• LogD (pH = 7.4): 2.4007108
• Log P: 2.4009628
• 摩尔折射率: 118.1448 cm^3
• 极化性: 39.94396 Å^3
• 极化表面积: 63.74 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: 1.47
• LOG S: -3.23
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5