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

• ChemBase编号: 764734
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2sc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5S/c1-2-4-17-16(3-1)22-20(23-17)14-8-11-25(12-9-14)13-15-5-6-19(26-15)18-7-10-21-24-18/h1-7,10,14H,8-9,11-13H2,(H,21,24)(H,22,23)
• InChIKey: QEMUBDZNWQTSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.380946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18992014
• LogD (pH = 7.4): 2.1428585
• Log P: 3.840515
• 摩尔折射率: 104.8737 cm^3
• 极化性: 42.47354 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: 3.38
• LOG S: -3.73
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4