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

• ChemBase编号: 428310
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2nnn(c2)CCN)CCC1)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N8O2/c19-8-10-25-12-15(20-23-25)17(27)24-9-4-5-13(11-24)16-21-22-18(28)26(16)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11,19H2,(H,22,28)
• InChIKey: DKBIGQUSUDMXGR-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-phenyl-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-phenyl-2H-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-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.102459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3121815
• LogD (pH = 7.4): -1.4242898
• Log P: -0.1365698
• 摩尔折射率: 113.1921 cm^3
• 极化性: 38.38462 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: -2.45
• LOG S: -1.21
• 极化表面积: 127.72 Å^2
• 可自由旋转的化学键: 5