2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 611686
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H18FN5OS/c19-13-5-3-11(4-6-13)14-8-21-23-16(14)12-2-1-7-24(9-12)18-22-15(10-26-18)17(20)25/h3-6,8,10,12H,1-2,7,9H2,(H2,20,25)(H,21,23)
• InChIKey: AWKWRYNABQTTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9095747
• LogD (pH = 7.4): 2.909726
• Log P: 2.9097276
• 摩尔折射率: 99.556 cm^3
• 极化性: 37.517933 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4