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

• ChemBase编号: 725910
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H24N6/c1-3-24-17(19-12-20-24)11-23-8-6-14(7-9-23)18-21-15-5-4-13(2)10-16(15)22-18/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,21,22)
• InChIKey: ONKOYBMFXMOJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05181657
• LogD (pH = 7.4): 2.074005
• Log P: 2.278404
• 摩尔折射率: 106.9424 cm^3
• 极化性: 37.3042 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.42
• LOG S: -2.62
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4