4-{2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 732414
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-16-21-25(17-6-3-2-4-7-17)20(27)24(16)15-19(26)23-11-9-22(10-12-23)14-18-8-5-13-28-18/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: GXQKXEXFGPLYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-{2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-2-phenyl-1,2,4-triazol-3-one
• 别名: 4-{2-[4-(2-furylmethyl)-1-piperazinyl]-2-oxoethyl}-5-methyl-2-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.163824
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.319781
• LogD (pH = 7.4): 1.2516192
• Log P: 1.2956843
• 摩尔折射率: 103.4904 cm^3
• 极化性: 39.556076 Å^3
• 极化表面积: 72.6 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 76.51 Å^2
• 可自由旋转的化学键: 5