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

• ChemBase编号: 740064
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(o1)Cn1cccn1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-6-3-4-7-19(16)23-12-13-25(17(2)14-23)21(26)20-9-8-18(27-20)15-24-11-5-10-22-24/h3-11,17H,12-15H2,1-2H3
• InChIKey: VFWSODJBIAYZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[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): 3.0634863
• LogD (pH = 7.4): 3.0719464
• Log P: 3.0720553
• 摩尔折射率: 116.7228 cm^3
• 极化性: 39.17753 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4