N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 713654
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1nc2c(n1C)ncc(C(=O)NC1CC(=O)N(C1)C1CCCCCC1)c2
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C18H24N6O2/c1-23-17-15(21-22-23)8-12(10-19-17)18(26)20-13-9-16(25)24(11-13)14-6-4-2-3-5-7-14/h8,10,13-14H,2-7,9,11H2,1H3,(H,20,26)
• InChIKey: GYNBKLFWTDMBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.238208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1365503
• LogD (pH = 7.4): 1.136551
• Log P: 1.1365511
• 摩尔折射率: 106.7609 cm^3
• 极化性: 36.858463 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3