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

• ChemBase编号: 768711
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2nc3c([nH]2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O2/c1-3-25-18(22-23(2)19(25)27)13-7-6-10-24(12-13)17(26)11-16-20-14-8-4-5-9-15(14)21-16/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: LQUAWUGKDDUKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1H-benzimidazol-2-ylacetyl)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: 11.625203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4457368
• LogD (pH = 7.4): 1.6092634
• Log P: 1.6118722
• 摩尔折射率: 100.6607 cm^3
• 极化性: 39.567616 Å^3
• 极化表面积: 84.9 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: -0.05
• LOG S: -3.15
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4