3-(3-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 584340
• 分子式: C16H16FN5OS
• 平均质量: 345.3945432
• 单一同位素质量: 345.10595938
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C16H16FN5OS/c1-22-7-5-19-16(22)24-8-6-18-15(23)13-10-20-21-14(13)11-3-2-4-12(17)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,20,21)
• InChIKey: CYEYVFUBIWZJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.691768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3095508
• LogD (pH = 7.4): 2.482164
• Log P: 2.4872324
• 摩尔折射率: 93.077 cm^3
• 极化性: 35.511875 Å^3
• 极化表面积: 75.6 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: 2.18
• LOG S: -3.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6