4-ethyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 465810
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(oc1C)c1ccc(cc1)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N5O2/c1-4-26-20(13-17-9-11-23-12-10-17)25-27(22(26)28)14-19-16(3)29-21(24-19)18-7-5-15(2)6-8-18/h5-8,17,23H,4,9-14H2,1-3H3
• InChIKey: UOGVULDUVANLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• LogD (pH = 5.5): -0.20953867
• LogD (pH = 7.4): 0.24749902
• Log P: 3.0220704
• 摩尔折射率: 122.8066 cm^3
• 极化性: 43.505554 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.83
• LOG S: -3.65
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1