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

• ChemBase编号: 563125
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-12-10-18-21-17(12)13-6-8-22(9-7-13)11-16-19-14-4-2-3-5-15(14)20-16/h2-5,10,13H,6-9,11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: CNHLNCGHFCZOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7066596
• LogD (pH = 7.4): 2.242941
• Log P: 2.492745
• 摩尔折射率: 87.9545 cm^3
• 极化性: 34.60112 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: 2.35
• LOG S: -2.35
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3