2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 392331
• 分子式: C17H21FN6
• 平均质量: 328.3872432
• 单一同位素质量: 328.18117292
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2ncnn2CC)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H21FN6/c1-2-24-16(19-11-20-24)10-23-8-4-3-5-15(23)17-21-13-7-6-12(18)9-14(13)22-17/h6-7,9,11,15H,2-5,8,10H2,1H3,(H,21,22)
• InChIKey: MCEVGOHFSUFRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1121435
• LogD (pH = 7.4): 2.3702855
• Log P: 2.3748796
• 摩尔折射率: 101.7076 cm^3
• 极化性: 35.260895 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4