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

• ChemBase编号: 452864
• 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)C1N(Cc2c([nH]nc2C)C)CCCC1
• Canonical SMILES: Cc1n[nH]c(c1CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H23N5/c1-12-14(13(2)22-21-12)11-23-10-6-5-9-17(23)18-19-15-7-3-4-8-16(15)20-18/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: PDZPFNDRHQBTGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93751603
• LogD (pH = 7.4): 2.4587228
• Log P: 2.6959782
• 摩尔折射率: 92.7667 cm^3
• 极化性: 36.441906 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.77
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3