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

• ChemBase编号: 569718
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nco2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-16(27-12-20-13)18(25)23-9-7-15(8-10-23)17-21-22-19(26)24(17)11-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,22,26)
• InChIKey: QCRMFYWJFUOXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 0.94924384
• LogD (pH = 7.4): 0.9489285
• Log P: 0.949248
• 摩尔折射率: 98.5213 cm^3
• 极化性: 36.916374 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: -0.93
• LOG S: -2.4
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4