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

• ChemBase编号: 826513
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCSCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCSCC1
• InChI: InChI=1S/C17H21N3O2S/c1-19-11-14(12-20-4-8-23-9-5-20)17(18-19)13-2-3-15-16(10-13)22-7-6-21-15/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: NOQVLNSOEQIVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12803975
• LogD (pH = 7.4): 1.6233364
• Log P: 2.2498696
• 摩尔折射率: 104.5858 cm^3
• 极化性: 37.217182 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.92
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3