2-(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole

• ChemBase编号: 853151
• 分子式: C22H21FN4OS
• 平均质量: 408.4917432
• 单一同位素质量: 408.14201053
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C22H21FN4OS/c1-15-7-8-20(28-15)21-16(14-27(25-21)18-5-2-4-17(23)12-18)13-26-10-3-6-19(26)22-24-9-11-29-22/h2,4-5,7-9,11-12,14,19H,3,6,10,13H2,1H3
• InChIKey: VIUSMWIMCZURBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• IUPAC传统名: 2-(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• 别名: 2-(1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8338032
• LogD (pH = 7.4): 4.3078413
• Log P: 4.510233
• 摩尔折射率: 111.9179 cm^3
• 极化性: 44.015953 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.2
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5