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

• ChemBase编号: 470621
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1ON=C(C1)CC)Cc1ccccc1
• Canonical SMILES: CCC1=NOC(C1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-17-12-18(27-23-17)14-25-20(26)24(13-15-6-4-3-5-7-15)19(22-25)16-8-10-21-11-9-16/h3-7,16,18,21H,2,8-14H2,1H3
• InChIKey: QQICUOBAGLSJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49839848
• LogD (pH = 7.4): 0.16748054
• Log P: 2.7363849
• 摩尔折射率: 102.9704 cm^3
• 极化性: 39.944324 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 73.44 Å^2
• 可自由旋转的化学键: 6