N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 437100
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc2[nH]ccc2cc1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N6/c1-11(16-21-18-10-22(16)13-4-2-3-5-13)19-14-7-6-12-8-9-17-15(12)20-14/h6-11,13H,2-5H2,1H3,(H2,17,19,20)
• InChIKey: HEGSVCAVERRWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.500943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5486594
• LogD (pH = 7.4): 2.1371827
• Log P: 2.1548932
• 摩尔折射率: 88.3619 cm^3
• 极化性: 32.716545 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.11
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4