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

• ChemBase编号: 315162
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1onc(c1)CC)CC
• Canonical SMILES: CCc1noc(c1)Cn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C16H25N5O2/c1-3-13-10-14(23-19-13)11-21-16(22)20(4-2)15(18-21)9-12-5-7-17-8-6-12/h10,12,17H,3-9,11H2,1-2H3
• InChIKey: JADJSYHPZACBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8541597
• LogD (pH = 7.4): -1.3971641
• Log P: 1.3774067
• 摩尔折射率: 87.8648 cm^3
• 极化性: 33.342014 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.52
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6