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

• ChemBase编号: 729376
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2oc(cc2)CO)CC1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N4O4/c1-22-20(27)24(15-5-3-2-4-6-15)18(21-22)14-9-11-23(12-10-14)19(26)17-8-7-16(13-25)28-17/h2-8,14,25H,9-13H2,1H3
• InChIKey: SQDPWLCMCBUVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[5-(hydroxymethyl)-2-furoyl]piperidin-4-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.641053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3260448
• LogD (pH = 7.4): 1.3260446
• Log P: 1.3260448
• 摩尔折射率: 102.4889 cm^3
• 极化性: 38.47765 Å^3
• 极化表面积: 89.59 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: -0.77
• LOG S: -2.64
• 极化表面积: 93.5 Å^2
• 可自由旋转的化学键: 4