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

• ChemBase编号: 741362
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nnn(c2)CCN)CCC1)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H24N8O2/c1-3-23-13(18-20(2)15(23)25)11-5-4-7-21(9-11)14(24)12-10-22(8-6-16)19-17-12/h10-11H,3-9,16H2,1-2H3
• InChIKey: CWLWLXUXFQJQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3962414
• LogD (pH = 7.4): -2.5684967
• Log P: -0.39624554
• 摩尔折射率: 103.0598 cm^3
• 极化性: 34.374664 Å^3
• 极化表面积: 112.95 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: 6
• 质子供体: 1
• Log P: -3.91
• LOG S: 0.29
• 极化表面积: 116.86 Å^2
• 可自由旋转的化学键: 5