1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 688190
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H24N4O4/c1-24-14-17(21(23-24)16-4-5-18-20(13-16)30-12-11-29-18)15-25-6-8-26(9-7-25)22(27)19-3-2-10-28-19/h2-5,10,13-14H,6-9,11-12,15H2,1H3
• InChIKey: WEKIIHFGEJTYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9251972
• LogD (pH = 7.4): 1.8356113
• Log P: 1.8771459
• 摩尔折射率: 122.6084 cm^3
• 极化性: 43.456966 Å^3
• 极化表面积: 72.97 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.88
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4