3-[1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 615959
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C20H25N7O2/c1-3-26-18(22-23-20(26)29)16-10-7-11-25(13-16)19(28)17-14(2)27(24-21-17)12-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-13H2,1-2H3,(H,23,29)
• InChIKey: WICHWYXTTZVKTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.13305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1010869
• LogD (pH = 7.4): 2.1003547
• Log P: 2.1010966
• 摩尔折射率: 119.9756 cm^3
• 极化性: 40.45868 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.66
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5