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

• ChemBase编号: 754528
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1(c(nc([nH]1)CNC(=O)c1n[nH]cc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cc[nH]n1
• InChI: InChI=1S/C19H15FN6O/c20-13-5-3-4-12(10-13)17-18(14-6-1-2-8-21-14)25-16(24-17)11-22-19(27)15-7-9-23-26-15/h1-10H,11H2,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: BNKDOAAYKRPJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.397906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.300747
• LogD (pH = 7.4): 2.323303
• Log P: 2.327948
• 摩尔折射率: 97.7083 cm^3
• 极化性: 38.875744 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5