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

• ChemBase编号: 854237
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-17-5-2-3-6-18(17)15-23-11-13-24(14-12-23)21(26)20-8-7-19(27-20)16-25-10-4-9-22-25/h2-10H,11-16H2,1H3
• InChIKey: HYCPBPMJLAMPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1055577
• LogD (pH = 7.4): 2.3769886
• Log P: 2.4888332
• 摩尔折射率: 116.4181 cm^3
• 极化性: 39.55772 Å^3
• 极化表面积: 54.51 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: 1.88
• LOG S: -3.46
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5