4-ethyl-3-{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 452422
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc3c([nH]2)cc(cc3)F)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H21FN6O/c1-2-24-16(21-22-17(24)25)11-4-3-7-23(9-11)10-15-19-13-6-5-12(18)8-14(13)20-15/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,20)(H,22,25)
• InChIKey: VMJXBQJYFXCLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.404432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9023524
• LogD (pH = 7.4): 1.8434747
• Log P: 1.8897586
• 摩尔折射率: 91.4497 cm^3
• 极化性: 35.867413 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4