3-(3-fluorophenyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 578064
• 分子式: C20H16FN5OS
• 平均质量: 393.4373432
• 单一同位素质量: 393.10595938
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C20H16FN5OS/c21-15-3-1-2-14(10-15)18-17(11-24-26-18)19(27)23-9-6-16-12-28-20(25-16)13-4-7-22-8-5-13/h1-5,7-8,10-12H,6,9H2,(H,23,27)(H,24,26)
• InChIKey: UQLLTATUIIUXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.694104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0330222
• LogD (pH = 7.4): 3.0341458
• Log P: 3.0363722
• 摩尔折射率: 115.644 cm^3
• 极化性: 41.01228 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.44
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6