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

• ChemBase编号: 683145
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cc(no2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-22-16(18-19-17(22)23)9-13-5-7-21(8-6-13)11-14-10-15(12(2)3)20-24-14/h10,12-13H,4-9,11H2,1-3H3,(H,19,23)
• InChIKey: PCWGSHKXGSGGJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4025993
• LogD (pH = 7.4): 1.3629318
• Log P: 2.0797648
• 摩尔折射率: 92.8373 cm^3
• 极化性: 35.17658 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: 2.22
• LOG S: -3.53
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6