3-cyclopropyl-5-{pyrazolo[1,5-a]pyridin-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 427532
• 分子式: C12H11N5
• 平均质量: 225.24924
• 单一同位素质量: 225.10144538
• SMILES: c1(c2nc(n[nH]2)C2CC2)c2n(nc1)cccc2
• Canonical SMILES: c1ccn2c(c1)c(cn2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H11N5/c1-2-6-17-10(3-1)9(7-13-17)12-14-11(15-16-12)8-4-5-8/h1-3,6-8H,4-5H2,(H,14,15,16)
• InChIKey: HMAWZQSNONESFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6916485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5671992
• LogD (pH = 7.4): 2.5464952
• Log P: 2.5675128
• 摩尔折射率: 85.9646 cm^3
• 极化性: 24.870497 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2