N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 485423
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4OS/c1-11-15(24-10-20-11)6-7-16(23)19-8-13-9-21-22-17(13)12-2-4-14(18)5-3-12/h2-5,9-10H,6-8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: MTQKHOQUVGKZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.200235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5988781
• LogD (pH = 7.4): 2.5993276
• Log P: 2.5993333
• 摩尔折射率: 91.7041 cm^3
• 极化性: 35.445885 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6