1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 768025
• 分子式: C15H18FN9O2
• 平均质量: 375.3609232
• 单一同位素质量: 375.15674908
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc(n2nnnc2)ccc1F)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cc(ccc1F)n1cnnn1)C
• InChI: InChI=1S/C15H18FN9O2/c1-10(14-21-17-8-24(14)5-6-27-2)19-15(26)20-13-7-11(3-4-12(13)16)25-9-18-22-23-25/h3-4,7-10H,5-6H2,1-2H3,(H2,19,20,26)
• InChIKey: CEAQRHRIVGPKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]-N'-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.367558
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.25471243
• LogD (pH = 7.4): -0.25465015
• Log P: -0.2546043
• 摩尔折射率: 99.1904 cm^3
• 极化性: 35.0257 Å^3
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 7