1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzoyl)pyrrolidine

• ChemBase编号: 758521
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1nc2c([nH]1)cc(cn2)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cnc2c(c1)[nH]nn2)N1CCCC1
• InChI: InChI=1S/C16H15N5O/c22-16(21-7-1-2-8-21)12-5-3-11(4-6-12)13-9-14-15(17-10-13)19-20-18-14/h3-6,9-10H,1-2,7-8H2,(H,17,18,19,20)
• InChIKey: SNCPENHVRBMPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzoyl)pyrrolidine
• IUPAC传统名: 1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}benzoyl)pyrrolidine
• 别名: 6-[4-(pyrrolidin-1-ylcarbonyl)phenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.1706104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7506814
• LogD (pH = 7.4): 1.3465759
• Log P: 1.7596296
• 摩尔折射率: 85.023 cm^3
• 极化性: 32.637066 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2