2-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 408167
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H22N6O3/c1-12(2)16-20-17(27-21-16)13-5-3-7-22(9-13)15(25)10-24-18(26)14-6-4-8-23(14)11-19-24/h4,6,8,11-13H,3,5,7,9-10H2,1-2H3
• InChIKey: FSCWQVXXWMXNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.604324
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6146212
• LogD (pH = 7.4): 1.6147636
• Log P: 1.6147654
• 摩尔折射率: 98.4269 cm^3
• 极化性: 36.335613 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 4