3-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 691317
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C17H17FN4OS/c1-11-16(24-10-20-11)3-2-8-19-17(23)15-9-14(21-22-15)12-4-6-13(18)7-5-12/h4-7,9-10H,2-3,8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: MDRUSAGZWSTXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.58

JChem

• 摩尔折射率: 92.2852 cm^3
• 极化性: 35.24563 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
• Acid pKa: 9.433352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8274236
• LogD (pH = 7.4): 2.8239207
• Log P: 2.8278303