3-(3-fluorophenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 787725
• 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)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H16FN5OS/c1-22-12(8-19-16(22)24-2)7-18-15(23)13-9-20-21-14(13)10-4-3-5-11(17)6-10/h3-6,8-9H,7H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: KEOOPLQBIDCXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.661264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4948788
• LogD (pH = 7.4): 2.5859618
• Log P: 2.5896711
• 摩尔折射率: 93.2749 cm^3
• 极化性: 35.507908 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5