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

• ChemBase编号: 330918
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2nccs2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H22N4O2S/c1-23-12-15(13-24-7-2-3-16(24)20-21-6-10-27-20)19(22-23)14-4-5-17-18(11-14)26-9-8-25-17/h4-6,10-12,16H,2-3,7-9,13H2,1H3
• InChIKey: AALSONQDSBVDSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0663013
• LogD (pH = 7.4): 2.6610224
• Log P: 2.962897
• 摩尔折射率: 115.66 cm^3
• 极化性: 41.518734 Å^3
• 极化表面积: 52.41 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: 2.58
• LOG S: -3.24
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4