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

• ChemBase编号: 605358
• 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)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C20H25N7O2/c1-3-26-18(22-23-20(26)29)16-9-11-25(12-10-16)19(28)17-14(2)27(24-21-17)13-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,23,29)
• InChIKey: BSJKRRAPFSFFGL-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-4-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-4-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-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9451848
• LogD (pH = 7.4): 1.9448773
• Log P: 1.9451892
• 摩尔折射率: 120.1296 cm^3
• 极化性: 40.458683 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: 0.97
• LOG S: -2.91
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5