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

• ChemBase编号: 680033
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2oncc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccno1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-17(15-6-9-19-26-15)22-10-7-14(8-11-22)16-20-21-18(25)23(16)12-13-4-2-1-3-5-13/h1-6,9,14H,7-8,10-12H2,(H,21,25)
• InChIKey: SVSIWKSUFUCRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(5-isoxazolylcarbonyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2405277
• LogD (pH = 7.4): 1.2402123
• Log P: 1.2405319
• 摩尔折射率: 94.6624 cm^3
• 极化性: 35.16311 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.7
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4