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

• ChemBase编号: 608660
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1nc2c([nH]1)cc(c1cc(C(N3CCCC3)C)ccc1)cn2
• Canonical SMILES: CC(c1cccc(c1)c1cnc2c(c1)[nH]nn2)N1CCCC1
• InChI: InChI=1S/C17H19N5/c1-12(22-7-2-3-8-22)13-5-4-6-14(9-13)15-10-16-17(18-11-15)20-21-19-16/h4-6,9-12H,2-3,7-8H2,1H3,(H,18,19,20,21)
• InChIKey: SYEWMXWEDVFEBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0776677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38986453
• LogD (pH = 7.4): 0.7388475
• Log P: 0.8602254
• 摩尔折射率: 89.1127 cm^3
• 极化性: 35.06433 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3