3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 420816
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2nc3c([nH]2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-3-24-17(21-22(2)18(24)25)13-7-6-10-23(11-13)12-16-19-14-8-4-5-9-15(14)20-16/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,20)
• InChIKey: LLXRGJAPIUFDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 11.480428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84405655
• LogD (pH = 7.4): 1.9070148
• Log P: 1.9707327
• 摩尔折射率: 96.13 cm^3
• 极化性: 38.039318 Å^3
• 极化表面积: 67.83 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: 0.7
• LOG S: -2.28
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4