6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 354046
• 分子式: C16H19N7O4
• 平均质量: 373.36656
• 单一同位素质量: 373.14985212
• SMILES: n12c(=O)c(C(=O)N3CC(c4nc(no4)CCOC)CCC3)c[nH]c1ncn2
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C16H19N7O4/c1-26-6-4-12-20-13(27-21-12)10-3-2-5-22(8-10)14(24)11-7-17-16-18-9-19-23(16)15(11)25/h7,9-10H,2-6,8H2,1H3,(H,17,18,19)
• InChIKey: QKTIPEOMEBTUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.944571
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.47075412
• LogD (pH = 7.4): 0.46957463
• Log P: 0.4707693
• 摩尔折射率: 96.3871 cm^3
• 极化性: 34.599712 Å^3
• 极化表面积: 128.27 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: 8
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.0
• 极化表面积: 131.51 Å^2
• 可自由旋转的化学键: 5