3-{1-[1-(2-aminoethyl)-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: 724566
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nnn(c2)CCN)CC1)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C14H22N8O2/c1-2-22-12(17-18-14(22)24)10-3-6-20(7-4-10)13(23)11-9-21(8-5-15)19-16-11/h9-10H,2-8,15H2,1H3,(H,18,24)
• InChIKey: IQUFRFYFDUMRDW-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-4-yl}-4-ethyl-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-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1-{[1-(2-aminoethyl)-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: 10.563928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.775457
• LogD (pH = 7.4): -2.944044
• Log P: -1.0331844
• 摩尔折射率: 98.3171 cm^3
• 极化性: 32.54903 Å^3
• 极化表面积: 121.74 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: 2
• Log P: -1.58
• LOG S: -1.6
• 极化表面积: 127.72 Å^2
• 可自由旋转的化学键: 5