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

• ChemBase编号: 689199
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2[nH]nc(c2)CC)CC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5/c1-2-14-11-15(22-21-14)12-23-9-7-13(8-10-23)18-19-16-5-3-4-6-17(16)20-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,20)(H,21,22)
• InChIKey: LILQBTZHILQHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.382122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17816499
• LogD (pH = 7.4): 1.9650326
• Log P: 2.6497588
• 摩尔折射率: 92.5314 cm^3
• 极化性: 36.443085 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.64
• LOG S: -2.7
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4