3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 585898
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H16FN5O/c1-10-7-19-12(8-18-10)9-20-16(23)5-4-15-21-13-3-2-11(17)6-14(13)22-15/h2-3,6-8H,4-5,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GRHMIAANUUSKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Log P: 0.26883718
• 摩尔折射率: 81.6059 cm^3
• 极化性: 32.44457 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.899151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03164059
• LogD (pH = 7.4): 0.26475868

Provided by Chembridge

• Log P: 0.49
• LOG S: -1.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2