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

• ChemBase编号: 375570
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O/c1-2-6-17-16(5-1)22-20(23-17)14-4-3-11-25(12-14)13-15-7-8-19(26-15)18-9-10-21-24-18/h1-2,5-10,14H,3-4,11-13H2,(H,21,24)(H,22,23)
• InChIKey: FIAOLLANKKFYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.233379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36681384
• LogD (pH = 7.4): 1.4333113
• Log P: 3.0670826
• 摩尔折射率: 100.3141 cm^3
• 极化性: 40.679867 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.25
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4