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

• ChemBase编号: 838411
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(on1)C1OCCC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H26N6O3/c1-2-22-15(10-12-5-7-18-8-6-12)20-23(17(22)24)11-14-19-16(26-21-14)13-4-3-9-25-13/h12-13,18H,2-11H2,1H3
• InChIKey: BBLIAFHTNMCZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6446574
• LogD (pH = 7.4): -1.1033171
• Log P: 1.7104833
• 摩尔折射率: 95.6341 cm^3
• 极化性: 36.254677 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.75
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 6