4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 409409
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: n1c(onc1CNc1nc2c(c(c1)Cl)cc[nH]2)C1CCCC1
• Canonical SMILES: Clc1cc(NCc2noc(n2)C2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H16ClN5O/c16-11-7-12(19-14-10(11)5-6-17-14)18-8-13-20-15(22-21-13)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,17,18,19)
• InChIKey: WDRNBEVEMJVLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.414999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6706834
• LogD (pH = 7.4): 3.7390985
• Log P: 3.7400467
• 摩尔折射率: 86.0336 cm^3
• 极化性: 31.97068 Å^3
• 极化表面积: 79.63 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.27
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4