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

• ChemBase编号: 471150
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H24N4O3S/c1-24-14-17(21(23-24)16-4-5-18-19(13-16)29-11-10-28-18)15-25-6-8-26(9-7-25)22(27)20-3-2-12-30-20/h2-5,12-14H,6-11,15H2,1H3
• InChIKey: LTQAQPWNLNYSIE-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-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8375229
• LogD (pH = 7.4): 2.694023
• Log P: 2.7297807
• 摩尔折射率: 127.1074 cm^3
• 极化性: 45.250755 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.65
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4