1-(1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 471006
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC(N3C(=O)CCC3)CC1)c2
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C16H20N6O2/c1-20-15-13(18-19-20)9-11(10-17-15)16(24)21-7-4-12(5-8-21)22-6-2-3-14(22)23/h9-10,12H,2-8H2,1H3
• InChIKey: NYLILACXXLSYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64655715
• LogD (pH = 7.4): -0.6465563
• Log P: -0.64655626
• 摩尔折射率: 98.5592 cm^3
• 极化性: 33.19229 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.97
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2