2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 709639
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc(c3oc(cc3)C)cnn2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-8-9-18(27-13)17-11-21-25-20(24-17)26-10-4-5-14(12-26)19-22-15-6-2-3-7-16(15)23-19/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)
• InChIKey: GINITYNXBHTUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.277651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4746919
• LogD (pH = 7.4): 2.9714506
• Log P: 2.9846115
• 摩尔折射率: 104.2584 cm^3
• 极化性: 40.7109 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.31
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3