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

• ChemBase编号: 652759
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H22FN5/c1-2-24-12-13(10-20-24)11-23-7-5-14(6-8-23)18-21-16-4-3-15(19)9-17(16)22-18/h3-4,9-10,12,14H,2,5-8,11H2,1H3,(H,21,22)
• InChIKey: TUIURTWSTPPYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70296973
• LogD (pH = 7.4): 1.4526935
• Log P: 2.5210376
• 摩尔折射率: 103.6165 cm^3
• 极化性: 36.05975 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4