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

• ChemBase编号: 658258
• 分子式: C16H22ClN5O3
• 平均质量: 367.83058
• 单一同位素质量: 367.14111727
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCc2cc(no2)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H22ClN5O3/c1-3-22-15(18-20(2)16(22)24)11-6-8-21(9-7-11)14(23)5-4-12-10-13(17)19-25-12/h10-11H,3-9H2,1-2H3
• InChIKey: ZFDDTLSQIFREFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(3-chloroisoxazol-5-yl)propanoyl]piperidin-4-yl}-4-ethyl-2-methyl-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: 0
• LogD (pH = 5.5): 1.189591
• LogD (pH = 7.4): 1.1895913
• Log P: 1.1895913
• 摩尔折射率: 94.3676 cm^3
• 极化性: 35.185196 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.5
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5