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

• ChemBase编号: 617035
• 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)C1CCN(C(=O)c2nnn(c2)CCN)CC1)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N8O2/c19-8-11-25-12-15(20-23-25)17(27)24-9-6-13(7-10-24)16-21-22-18(28)26(16)14-4-2-1-3-5-14/h1-5,12-13H,6-11,19H2,(H,22,28)
• InChIKey: KRYPRJCEJPZIFF-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-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-4-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-4-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.331974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4719071
• LogD (pH = 7.4): -1.6175288
• Log P: -0.05111655
• 摩尔折射率: 113.3461 cm^3
• 极化性: 38.384632 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: -2.5
• LOG S: -1.16
• 极化表面积: 127.72 Å^2
• 可自由旋转的化学键: 5