N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 586247
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H17FN6O/c1-23-7-8-24-17(23)12(10-20-24)16(25)19-6-2-3-15-21-13-5-4-11(18)9-14(13)22-15/h4-5,7-10H,2-3,6H2,1H3,(H,19,25)(H,21,22)
• InChIKey: NTJMIHSFEFENQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.891876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6708316
• LogD (pH = 7.4): 1.9077635
• Log P: 1.9119318
• 摩尔折射率: 101.1473 cm^3
• 极化性: 34.697174 Å^3
• 极化表面积: 80.01 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: 1.76
• LOG S: -4.29
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5