3-[1-(3-chloro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 721642
• 分子式: C14H18ClN5O3
• 平均质量: 339.77742
• 单一同位素质量: 339.10981714
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc(no2)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1onc(c1)Cl
• InChI: InChI=1S/C14H18ClN5O3/c1-3-20-12(16-18(2)14(20)22)9-4-6-19(7-5-9)13(21)10-8-11(15)17-23-10/h8-9H,3-7H2,1-2H3
• InChIKey: NEUSZVIBUQKGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(3-chloro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(3-chloroisoxazol-5-yl)carbonyl]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): 0.9207646
• LogD (pH = 7.4): 0.9207646
• Log P: 0.9207646
• 摩尔折射率: 85.5612 cm^3
• 极化性: 31.354395 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.32
• LOG S: -1.01
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3