4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole

• ChemBase编号: 632857
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2nnn(c2)C[C@H]2OCCC2)nc(n2c1cccc2)C
• Canonical SMILES: Cc1nc(c2n1cccc2)c1nnn(c1)C[C@@H]1CCCO1
• InChI: InChI=1S/C15H17N5O/c1-11-16-15(14-6-2-3-7-20(11)14)13-10-19(18-17-13)9-12-5-4-8-21-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3/t12-/m0/s1
• InChIKey: XLFCVMHAUAVKLL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-[(2S)-oxolan-2-ylmethyl]-1,2,3-triazole
• 别名: 3-methyl-1-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-1,2,3-triazol-4-yl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• 摩尔折射率: 90.6847 cm^3
• 极化性: 31.711687 Å^3
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29501992
• LogD (pH = 7.4): 1.3247464
• Log P: 1.4189696

Provided by Chembridge

• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.7