2-(3-cyclopropyl-5-{pyrazolo[1,5-a]pyridin-3-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 448513
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1c2n(nc1)cccc2
• Canonical SMILES: c1ccc(nc1)n1nc(nc1c1cnn2c1cccc2)C1CC1
• InChI: InChI=1S/C17H14N6/c1-3-9-18-15(6-1)23-17(20-16(21-23)12-7-8-12)13-11-19-22-10-4-2-5-14(13)22/h1-6,9-12H,7-8H2
• InChIKey: FSQJYINKJKLEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-5-{pyrazolo[1,5-a]pyridin-3-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-cyclopropyl-5-{pyrazolo[1,5-a]pyridin-3-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 3-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6472158
• LogD (pH = 7.4): 3.6472828
• Log P: 3.6472836
• 摩尔折射率: 108.7955 cm^3
• 极化性: 33.579567 Å^3
• 极化表面积: 60.9 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: 0
• Log P: 2.63
• LOG S: -3.65
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3