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

• ChemBase编号: 315332
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2nc3c([nH]2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O2/c1-2-25-18(22-23-19(25)27)13-9-11-24(12-10-13)17(26)8-7-16-20-14-5-3-4-6-15(14)21-16/h3-6,13H,2,7-12H2,1H3,(H,20,21)(H,23,27)
• InChIKey: AVYASIUCCSEIBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.489128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9312243
• LogD (pH = 7.4): 1.1606096
• Log P: 1.164923
• 摩尔折射率: 100.4672 cm^3
• 极化性: 39.56814 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5